methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[[6-[(1S,9S,12S,13S)-12,13-diacetyloxy-3-hydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-17-yl]-6-oxohexanoyl]amino]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C59H84N2O11 — CID 177416208

IUPACmethyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[[6-[(1S,9S,12S,13S)-12,13-diacetyloxy-3-hydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-17-yl]-6-oxohexanoyl]amino]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](NC(=O)CCCCC(=O)N5CC[C@@]67C[C@H](OC(C)=O)[C@H](OC(C)=O)C(OC)=C6[C@@H]5Cc5ccc(OC)c(O)c57)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C59H84N2O11/c1-34(62)71-41-33-59-29-30-61(39(48(59)51(69-11)50(41)72-35(2)63)31-36-17-19-40(68-10)49(66)47(36)59)46(65)16-14-13-15-45(64)60-44-22-23-55(7)42(54(44,5)6)21-24-57(9)43(55)20-18-37-38-32-53(3,4)25-27-58(38,52(67)70-12)28-26-56(37,57)8/h17-19,38-39,41-44,50,66H,13-16,20-33H2,1-12H3,(H,60,64)/t38-,39-,41-,42-,43+,44-,50-,55-,56+,57+,58-,59-/m0/s1
InChIKeyVWLQNJUDPXORAY-QHKUIPSASA-N
MW997.32 g/mol
LogP9.98
Rot. Bonds11

About methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[[6-[(1S,9S,12S,13S)-12,13-diacetyloxy-3-hydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-17-yl]-6-oxohexanoyl]amino]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[[6-[(1S,9S,12S,13S)-12,13-diacetyloxy-3-hydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-17-yl]-6-oxohexanoyl]amino]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 177416208) has the molecular formula C59H84N2O11 and a molecular weight of 997.32 g/mol. Its IUPAC name is methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[[6-[(1S,9S,12S,13S)-12,13-diacetyloxy-3-hydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-17-yl]-6-oxohexanoyl]amino]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[[6-[(1S,9S,12S,13S)-12,13-diacetyloxy-3-hydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-17-yl]-6-oxohexanoyl]amino]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID177416208
Molecular FormulaC59H84N2O11
Molecular Weight997.32 g/mol
Exact Mass996.61
IUPAC Namemethyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[[6-[(1S,9S,12S,13S)-12,13-diacetyloxy-3-hydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-17-yl]-6-oxohexanoyl]amino]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](NC(=O)CCCCC(=O)N5CC[C@@]67C[C@H](OC(C)=O)[C@H](OC(C)=O)C(OC)=C6[C@@H]5Cc5ccc(OC)c(O)c57)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C59H84N2O11/c1-34(62)71-41-33-59-29-30-61(39(48(59)51(69-11)50(41)72-35(2)63)31-36-17-19-40(68-10)49(66)47(36)59)46(65)16-14-13-15-45(64)60-44-22-23-55(7)42(54(44,5)6)21-24-57(9)43(55)20-18-37-38-32-53(3,4)25-27-58(38,52(67)70-12)28-26-56(37,57)8/h17-19,38-39,41-44,50,66H,13-16,20-33H2,1-12H3,(H,60,64)/t38-,39-,41-,42-,43+,44-,50-,55-,56+,57+,58-,59-/m0/s1
InChIKeyVWLQNJUDPXORAY-QHKUIPSASA-N
XLogP9.98
TPSA167.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.32
LogP ≤ 59.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[[6-[(1S,9S,12S,13S)-12,13-diacetyloxy-3-hydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-17-yl]-6-oxohexanoyl]amino]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate with MolForge

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Related Compounds

methyl (4aS,6aS,6bR,10R,11R,12aR)-10,11-diacetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 24739979
methyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 91266281
methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 11124097
methyl (4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-11-acetyloxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 57397350
methyl (4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 71078945
methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-11-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 162945603
methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-methylsulfonyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 15549043
dimethyl 2,3-diacetyloxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
CID 163000804
propyl (4aR,6aS,6aS,6bS,8aR,10R,11S,12aR,14bS)-10,11-diacetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 95369492
(2S,4aR,6aR,6aS,6bR,8aR,9R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-4a-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 102146742
methyl (4aS,6aS,6aR,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 162953517
(E)-N-[(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 46912943

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[[6-[(1S,9S,12S,13S)-12,13-diacetyloxy-3-hydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-17-yl]-6-oxohexanoyl]amino]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The IUPAC name of methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[[6-[(1S,9S,12S,13S)-12,13-diacetyloxy-3-hydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-17-yl]-6-oxohexanoyl]amino]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 177416208) is methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[[6-[(1S,9S,12S,13S)-12,13-diacetyloxy-3-hydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-17-yl]-6-oxohexanoyl]amino]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.
What is the SMILES notation for methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[[6-[(1S,9S,12S,13S)-12,13-diacetyloxy-3-hydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-17-yl]-6-oxohexanoyl]amino]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The canonical SMILES for methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[[6-[(1S,9S,12S,13S)-12,13-diacetyloxy-3-hydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-17-yl]-6-oxohexanoyl]amino]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](NC(=O)CCCCC(=O)N5CC[C@@]67C[C@H](OC(C)=O)[C@H](OC(C)=O)C(OC)=C6[C@@H]5Cc5ccc(OC)c(O)c57)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[[6-[(1S,9S,12S,13S)-12,13-diacetyloxy-3-hydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-17-yl]-6-oxohexanoyl]amino]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The InChIKey is VWLQNJUDPXORAY-QHKUIPSASA-N. The full InChI is InChI=1S/C59H84N2O11/c1-34(62)71-41-33-59-29-30-61(39(48(59)51(69-11)50(41)72-35(2)63)31-36-17-19-40(68-10)49(66)47(36)59)46(65)16-14-13-15-45(64)60-44-22-23-55(7)42(54(44,5)6)21-24-57(9)43(55)20-18-37-38-32-53(3,4)25-27-58(38,52(67)70-12)28-26-56(37,57)8/h17-19,38-39,41-44,50,66H,13-16,20-33H2,1-12H3,(H,60,64)/t38-,39-,41-,42-,43+,44-,50-,55-,56+,57+,58-,59-/m0/s1.
What are the key properties of methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[[6-[(1S,9S,12S,13S)-12,13-diacetyloxy-3-hydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-17-yl]-6-oxohexanoyl]amino]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[[6-[(1S,9S,12S,13S)-12,13-diacetyloxy-3-hydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-17-yl]-6-oxohexanoyl]amino]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 997.32 g/mol, XLogP of 9.98, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[[6-[(1S,9S,12S,13S)-12,13-diacetyloxy-3-hydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-17-yl]-6-oxohexanoyl]amino]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 177416208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).