[6a,9-diformyl-3-hydroxy-4,11b-bis(hydroxymethyl)-4,4a-dimethyl-2,3,5,6,7,8,11,11a-octahydro-1H-cyclohepta[a]naphthalen-7-yl] butanoate;7-hydroxy-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde;7-hydroxy-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,9,10,11,11a-dodecahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde;9-(hydroxymethyl)-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalen-7-ol;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,9,10,11,11a-decahydro-1H-cyclohepta[a]naphthalene-9-carboxylate;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,10,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate

C151H236O31 — CID 157395635

IUPAC[6a,9-diformyl-3-hydroxy-4,11b-bis(hydroxymethyl)-4,4a-dimethyl-2,3,5,6,7,8,11,11a-octahydro-1H-cyclohepta[a]naphthalen-7-yl] butanoate;7-hydroxy-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde;7-hydroxy-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,9,10,11,11a-dodecahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde;9-(hydroxymethyl)-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalen-7-ol;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,9,10,11,11a-decahydro-1H-cyclohepta[a]naphthalene-9-carboxylate;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,10,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate
SMILESCC1(C)CCCC2(C)C3CC=C(C=O)CC(O)C3CCC12.CC1(C)CCCC2(C)C3CC=C(CO)CC(O)C3CCC12.CC1(C)CCCC2(C)C3CCC(C=O)CC(O)C3CCC12.CCCC(=O)OC1CC(C=O)=CCC2C1(C=O)CCC1(C)C(C)(CO)C(O)CCC21CO.COC(=O)OCC12CCC3C(C)(C)CCCC3(C)C1CC=C(C(=O)OC)CC2=O.COC(=O)OCC12CCC3C(C)(C)CCCC3(C)C1CCC(C(=O)OC)=CC2=O.COC(=O)OCC12CCC3C(C)(C)CCCC3(C)C1CCC(C(=O)OC)CC2=O
InChIInChI=1S/C25H38O7.C23H36O6.2C23H34O6.2C19H32O2.C19H30O2/c1-4-5-21(31)32-20-12-17(13-26)6-7-18-24(20,15-28)11-10-23(3)22(2,14-27)19(30)8-9-25(18,23)16-29;3*1-21(2)10-6-11-22(3)16(21)9-12-23(14-29-20(26)28-5)17(22)8-7-15(13-18(23)24)19(25)27-4;3*1-18(2)9-4-10-19(3)15-7-5-13(12-20)11-16(21)14(15)6-8-17(18)19/h6,13,15,18-20,27,29-30H,4-5,7-12,14,16H2,1-3H3;15-17H,6-14H2,1-5H3;13,16-17H,6-12,14H2,1-5H3;7,16-17H,6,8-14H2,1-5H3;12-17,21H,4-11H2,1-3H3;5,14-17,20-21H,4,6-12H2,1-3H3;5,12,14-17,21H,4,6-11H2,1-3H3
InChIKeyBMNRMFPAHSKQBK-UHFFFAOYSA-N
MW2547.52 g/mol
LogP28.06
Rot. Bonds19

About [6a,9-diformyl-3-hydroxy-4,11b-bis(hydroxymethyl)-4,4a-dimethyl-2,3,5,6,7,8,11,11a-octahydro-1H-cyclohepta[a]naphthalen-7-yl] butanoate;7-hydroxy-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde;7-hydroxy-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,9,10,11,11a-dodecahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde;9-(hydroxymethyl)-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalen-7-ol;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,9,10,11,11a-decahydro-1H-cyclohepta[a]naphthalene-9-carboxylate;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,10,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate

[6a,9-diformyl-3-hydroxy-4,11b-bis(hydroxymethyl)-4,4a-dimethyl-2,3,5,6,7,8,11,11a-octahydro-1H-cyclohepta[a]naphthalen-7-yl] butanoate;7-hydroxy-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde;7-hydroxy-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,9,10,11,11a-dodecahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde;9-(hydroxymethyl)-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalen-7-ol;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,9,10,11,11a-decahydro-1H-cyclohepta[a]naphthalene-9-carboxylate;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,10,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate (PubChem CID 157395635) has the molecular formula C151H236O31 and a molecular weight of 2547.52 g/mol. Its IUPAC name is [6a,9-diformyl-3-hydroxy-4,11b-bis(hydroxymethyl)-4,4a-dimethyl-2,3,5,6,7,8,11,11a-octahydro-1H-cyclohepta[a]naphthalen-7-yl] butanoate;7-hydroxy-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde;7-hydroxy-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,9,10,11,11a-dodecahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde;9-(hydroxymethyl)-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalen-7-ol;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,9,10,11,11a-decahydro-1H-cyclohepta[a]naphthalene-9-carboxylate;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,10,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate.

Molecular Properties

Compound Name[6a,9-diformyl-3-hydroxy-4,11b-bis(hydroxymethyl)-4,4a-dimethyl-2,3,5,6,7,8,11,11a-octahydro-1H-cyclohepta[a]naphthalen-7-yl] butanoate;7-hydroxy-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde;7-hydroxy-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,9,10,11,11a-dodecahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde;9-(hydroxymethyl)-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalen-7-ol;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,9,10,11,11a-decahydro-1H-cyclohepta[a]naphthalene-9-carboxylate;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,10,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate
PubChem CID157395635
Molecular FormulaC151H236O31
Molecular Weight2547.52 g/mol
Exact Mass2545.69
IUPAC Name[6a,9-diformyl-3-hydroxy-4,11b-bis(hydroxymethyl)-4,4a-dimethyl-2,3,5,6,7,8,11,11a-octahydro-1H-cyclohepta[a]naphthalen-7-yl] butanoate;7-hydroxy-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde;7-hydroxy-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,9,10,11,11a-dodecahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde;9-(hydroxymethyl)-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalen-7-ol;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,9,10,11,11a-decahydro-1H-cyclohepta[a]naphthalene-9-carboxylate;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,10,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate
SMILESCC1(C)CCCC2(C)C3CC=C(C=O)CC(O)C3CCC12.CC1(C)CCCC2(C)C3CC=C(CO)CC(O)C3CCC12.CC1(C)CCCC2(C)C3CCC(C=O)CC(O)C3CCC12.CCCC(=O)OC1CC(C=O)=CCC2C1(C=O)CCC1(C)C(C)(CO)C(O)CCC21CO.COC(=O)OCC12CCC3C(C)(C)CCCC3(C)C1CC=C(C(=O)OC)CC2=O.COC(=O)OCC12CCC3C(C)(C)CCCC3(C)C1CCC(C(=O)OC)=CC2=O.COC(=O)OCC12CCC3C(C)(C)CCCC3(C)C1CCC(C(=O)OC)CC2=O
InChIInChI=1S/C25H38O7.C23H36O6.2C23H34O6.2C19H32O2.C19H30O2/c1-4-5-21(31)32-20-12-17(13-26)6-7-18-24(20,15-28)11-10-23(3)22(2,14-27)19(30)8-9-25(18,23)16-29;3*1-21(2)10-6-11-22(3)16(21)9-12-23(14-29-20(26)28-5)17(22)8-7-15(13-18(23)24)19(25)27-4;3*1-18(2)9-4-10-19(3)15-7-5-13(12-20)11-16(21)14(15)6-8-17(18)19/h6,13,15,18-20,27,29-30H,4-5,7-12,14,16H2,1-3H3;15-17H,6-14H2,1-5H3;13,16-17H,6-12,14H2,1-5H3;7,16-17H,6,8-14H2,1-5H3;12-17,21H,4-11H2,1-3H3;5,14-17,20-21H,4,6-12H2,1-3H3;5,12,14-17,21H,4,6-11H2,1-3H3
InChIKeyBMNRMFPAHSKQBK-UHFFFAOYSA-N
XLogP28.06
TPSA472.89 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds19
Heavy Atoms182
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002547.52
LogP ≤ 528.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [6a,9-diformyl-3-hydroxy-4,11b-bis(hydroxymethyl)-4,4a-dimethyl-2,3,5,6,7,8,11,11a-octahydro-1H-cyclohepta[a]naphthalen-7-yl] butanoate;7-hydroxy-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde;7-hydroxy-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,9,10,11,11a-dodecahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde;9-(hydroxymethyl)-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalen-7-ol;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,9,10,11,11a-decahydro-1H-cyclohepta[a]naphthalene-9-carboxylate;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,10,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate with MolForge

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Related Compounds

methyl 3-hydroxy-6a-(hydroxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate
CID 90467674
(4aR,6aS,7R,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde
CID 71767129
(4aR,6aR,7S,11aR,11bR)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde
CID 162878858
(6aS,7R,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde
CID 5317451
(4aS,6aS,7S,11aR,11bS)-7-(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde
CID 162911338
(6aR,7R,11bS)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde
CID 118421468
6a-(hydroxymethyl)-4,4,9,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-3,7-diol;4,4,9,11b-tetramethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalene-3,7-diol;3-hydroxy-6a-(hydroxymethyl)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde;4-(hydroxymethyl)-4,9,11b-trimethyl-1,2,3,4a,5,6,6a,8,11,11a-decahydrocyclohepta[a]naphthalen-7-one;4-(hydroxymethyl)-4,9,11b-trimethyl-1,2,3,4a,5,6,6a,10,11,11a-decahydrocyclohepta[a]naphthalen-7-one;4-(hydroxymethyl)-4,7,11b-trimethyl-2,3,4a,5,6,6a,7,8,9,10,11,11a-dodecahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde
CID 158951614
(6aR,7R,11bS)-6a,9-bis(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol
CID 118421466
(6a,9-diformyl-5,5-dimethyl-3-oxo-1,2,4,4a,6,7,10,11,11a,11b-decahydrocyclohepta[a]naphthalen-7-yl) butanoate
CID 90466944
methyl (1R,4aS,4bR,6aS,10aS,10bR,12S,12aS)-12-acetyloxy-1-formyl-4b,7,7,10a,12a-pentamethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-2-carboxylate
CID 162898708
[(4R,4aR,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] propanoate
CID 20696446
6a,9-bis(aminomethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalen-7-ol
CID 90467095

Frequently Asked Questions

What is the IUPAC name of [6a,9-diformyl-3-hydroxy-4,11b-bis(hydroxymethyl)-4,4a-dimethyl-2,3,5,6,7,8,11,11a-octahydro-1H-cyclohepta[a]naphthalen-7-yl] butanoate;7-hydroxy-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde;7-hydroxy-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,9,10,11,11a-dodecahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde;9-(hydroxymethyl)-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalen-7-ol;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,9,10,11,11a-decahydro-1H-cyclohepta[a]naphthalene-9-carboxylate;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,10,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate?
The IUPAC name of [6a,9-diformyl-3-hydroxy-4,11b-bis(hydroxymethyl)-4,4a-dimethyl-2,3,5,6,7,8,11,11a-octahydro-1H-cyclohepta[a]naphthalen-7-yl] butanoate;7-hydroxy-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde;7-hydroxy-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,9,10,11,11a-dodecahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde;9-(hydroxymethyl)-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalen-7-ol;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,9,10,11,11a-decahydro-1H-cyclohepta[a]naphthalene-9-carboxylate;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,10,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate (CID 157395635) is [6a,9-diformyl-3-hydroxy-4,11b-bis(hydroxymethyl)-4,4a-dimethyl-2,3,5,6,7,8,11,11a-octahydro-1H-cyclohepta[a]naphthalen-7-yl] butanoate;7-hydroxy-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde;7-hydroxy-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,9,10,11,11a-dodecahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde;9-(hydroxymethyl)-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalen-7-ol;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,9,10,11,11a-decahydro-1H-cyclohepta[a]naphthalene-9-carboxylate;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,10,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate.
What is the SMILES notation for [6a,9-diformyl-3-hydroxy-4,11b-bis(hydroxymethyl)-4,4a-dimethyl-2,3,5,6,7,8,11,11a-octahydro-1H-cyclohepta[a]naphthalen-7-yl] butanoate;7-hydroxy-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde;7-hydroxy-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,9,10,11,11a-dodecahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde;9-(hydroxymethyl)-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalen-7-ol;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,9,10,11,11a-decahydro-1H-cyclohepta[a]naphthalene-9-carboxylate;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,10,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate?
The canonical SMILES for [6a,9-diformyl-3-hydroxy-4,11b-bis(hydroxymethyl)-4,4a-dimethyl-2,3,5,6,7,8,11,11a-octahydro-1H-cyclohepta[a]naphthalen-7-yl] butanoate;7-hydroxy-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde;7-hydroxy-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,9,10,11,11a-dodecahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde;9-(hydroxymethyl)-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalen-7-ol;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,9,10,11,11a-decahydro-1H-cyclohepta[a]naphthalene-9-carboxylate;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,10,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate is CC1(C)CCCC2(C)C3CC=C(C=O)CC(O)C3CCC12.CC1(C)CCCC2(C)C3CC=C(CO)CC(O)C3CCC12.CC1(C)CCCC2(C)C3CCC(C=O)CC(O)C3CCC12.CCCC(=O)OC1CC(C=O)=CCC2C1(C=O)CCC1(C)C(C)(CO)C(O)CCC21CO.COC(=O)OCC12CCC3C(C)(C)CCCC3(C)C1CC=C(C(=O)OC)CC2=O.COC(=O)OCC12CCC3C(C)(C)CCCC3(C)C1CCC(C(=O)OC)=CC2=O.COC(=O)OCC12CCC3C(C)(C)CCCC3(C)C1CCC(C(=O)OC)CC2=O.
What is the InChIKey of [6a,9-diformyl-3-hydroxy-4,11b-bis(hydroxymethyl)-4,4a-dimethyl-2,3,5,6,7,8,11,11a-octahydro-1H-cyclohepta[a]naphthalen-7-yl] butanoate;7-hydroxy-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde;7-hydroxy-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,9,10,11,11a-dodecahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde;9-(hydroxymethyl)-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalen-7-ol;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,9,10,11,11a-decahydro-1H-cyclohepta[a]naphthalene-9-carboxylate;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,10,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate?
The InChIKey is BMNRMFPAHSKQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O7.C23H36O6.2C23H34O6.2C19H32O2.C19H30O2/c1-4-5-21(31)32-20-12-17(13-26)6-7-18-24(20,15-28)11-10-23(3)22(2,14-27)19(30)8-9-25(18,23)16-29;3*1-21(2)10-6-11-22(3)16(21)9-12-23(14-29-20(26)28-5)17(22)8-7-15(13-18(23)24)19(25)27-4;3*1-18(2)9-4-10-19(3)15-7-5-13(12-20)11-16(21)14(15)6-8-17(18)19/h6,13,15,18-20,27,29-30H,4-5,7-12,14,16H2,1-3H3;15-17H,6-14H2,1-5H3;13,16-17H,6-12,14H2,1-5H3;7,16-17H,6,8-14H2,1-5H3;12-17,21H,4-11H2,1-3H3;5,14-17,20-21H,4,6-12H2,1-3H3;5,12,14-17,21H,4,6-11H2,1-3H3.
What are the key properties of [6a,9-diformyl-3-hydroxy-4,11b-bis(hydroxymethyl)-4,4a-dimethyl-2,3,5,6,7,8,11,11a-octahydro-1H-cyclohepta[a]naphthalen-7-yl] butanoate;7-hydroxy-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde;7-hydroxy-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,9,10,11,11a-dodecahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde;9-(hydroxymethyl)-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalen-7-ol;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,9,10,11,11a-decahydro-1H-cyclohepta[a]naphthalene-9-carboxylate;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,10,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate?
[6a,9-diformyl-3-hydroxy-4,11b-bis(hydroxymethyl)-4,4a-dimethyl-2,3,5,6,7,8,11,11a-octahydro-1H-cyclohepta[a]naphthalen-7-yl] butanoate;7-hydroxy-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde;7-hydroxy-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,9,10,11,11a-dodecahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde;9-(hydroxymethyl)-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalen-7-ol;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,9,10,11,11a-decahydro-1H-cyclohepta[a]naphthalene-9-carboxylate;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,10,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate has a molecular weight of 2547.52 g/mol, XLogP of 28.06, 19 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [6a,9-diformyl-3-hydroxy-4,11b-bis(hydroxymethyl)-4,4a-dimethyl-2,3,5,6,7,8,11,11a-octahydro-1H-cyclohepta[a]naphthalen-7-yl] butanoate;7-hydroxy-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde;7-hydroxy-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,9,10,11,11a-dodecahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde;9-(hydroxymethyl)-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalen-7-ol;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,9,10,11,11a-decahydro-1H-cyclohepta[a]naphthalene-9-carboxylate;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate;methyl 6a-(methoxycarbonyloxymethyl)-4,4,11b-trimethyl-7-oxo-2,3,4a,5,6,10,11,11a-octahydro-1H-cyclohepta[a]naphthalene-9-carboxylate is sourced from PubChem (CID 157395635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).