methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-14-oxo-9-[(Z)-prop-1-enyl]spiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-14-oxospiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-14-oxospiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate

C132H196O22 — CID 160876773

IUPACmethyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-14-oxo-9-[(Z)-prop-1-enyl]spiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-14-oxospiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-14-oxospiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate
SMILESC/C=C\[C@@]1(C)[C@@H]2CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@]43C)[C@@]2(C)CCC12OCCO2.COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)CCC(=O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)CCC5(OCCO5)[C@@](C)(C=O)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)CCC5(OCCO5)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C35H52O5.C33H50O6.C33H48O6.C31H46O5/c1-9-11-32(6)25-10-12-31(5)26(30(25,4)14-18-35(32)39-19-20-40-35)21-24(36)27-23-22-29(2,3)13-16-34(23,28(37)38-8)17-15-33(27,31)7;2*1-27(2)10-13-32(26(36)37-7)14-12-30(5)25(21(32)19-27)22(35)18-24-28(3)11-15-33(38-16-17-39-33)31(6,20-34)23(28)8-9-29(24,30)4;1-26(2)12-14-31(25(35)36-7)15-13-30(6)24(19(31)17-26)20(33)16-22-27(3)10-9-23(34)28(4,18-32)21(27)8-11-29(22,30)5/h9,11,21,23,25,27H,10,12-20,22H2,1-8H3;18,21,23,25,34H,8-17,19-20H2,1-7H3;18,20-21,23,25H,8-17,19H2,1-7H3;16,19,21,24,32H,8-15,17-18H2,1-7H3/b11-9-;;;/t23-,25+,27-,30-,31+,32-,33+,34-;2*21-,23+,25-,28-,29+,30+,31-,32-;19-,21+,24-,27-,28-,29+,30+,31-/m0000/s1
InChIKeySMMOOVRDPMCUJU-BCALNOBLSA-N
MW2135.00 g/mol
LogP25.04
Rot. Bonds8

About methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-14-oxo-9-[(Z)-prop-1-enyl]spiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-14-oxospiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-14-oxospiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate

methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-14-oxo-9-[(Z)-prop-1-enyl]spiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-14-oxospiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-14-oxospiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate (PubChem CID 160876773) has the molecular formula C132H196O22 and a molecular weight of 2135.00 g/mol. Its IUPAC name is methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-14-oxo-9-[(Z)-prop-1-enyl]spiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-14-oxospiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-14-oxospiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-14-oxo-9-[(Z)-prop-1-enyl]spiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-14-oxospiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-14-oxospiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate
PubChem CID160876773
Molecular FormulaC132H196O22
Molecular Weight2135.00 g/mol
Exact Mass2133.42
IUPAC Namemethyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-14-oxo-9-[(Z)-prop-1-enyl]spiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-14-oxospiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-14-oxospiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate
SMILESC/C=C\[C@@]1(C)[C@@H]2CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@]43C)[C@@]2(C)CCC12OCCO2.COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)CCC(=O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)CCC5(OCCO5)[C@@](C)(C=O)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)CCC5(OCCO5)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C35H52O5.C33H50O6.C33H48O6.C31H46O5/c1-9-11-32(6)25-10-12-31(5)26(30(25,4)14-18-35(32)39-19-20-40-35)21-24(36)27-23-22-29(2,3)13-16-34(23,28(37)38-8)17-15-33(27,31)7;2*1-27(2)10-13-32(26(36)37-7)14-12-30(5)25(21(32)19-27)22(35)18-24-28(3)11-15-33(38-16-17-39-33)31(6,20-34)23(28)8-9-29(24,30)4;1-26(2)12-14-31(25(35)36-7)15-13-30(6)24(19(31)17-26)20(33)16-22-27(3)10-9-23(34)28(4,18-32)21(27)8-11-29(22,30)5/h9,11,21,23,25,27H,10,12-20,22H2,1-8H3;18,21,23,25,34H,8-17,19-20H2,1-7H3;18,20-21,23,25H,8-17,19H2,1-7H3;16,19,21,24,32H,8-15,17-18H2,1-7H3/b11-9-;;;/t23-,25+,27-,30-,31+,32-,33+,34-;2*21-,23+,25-,28-,29+,30+,31-,32-;19-,21+,24-,27-,28-,29+,30+,31-/m0000/s1
InChIKeySMMOOVRDPMCUJU-BCALNOBLSA-N
XLogP25.04
TPSA303.46 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds8
Heavy Atoms154
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002135.00
LogP ≤ 525.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

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 methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-14-oxo-9-[(Z)-prop-1-enyl]spiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-14-oxospiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-14-oxospiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-14-oxo-9-[(Z)-prop-1-enyl]spiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-14-oxospiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-14-oxospiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate?
The IUPAC name of methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-14-oxo-9-[(Z)-prop-1-enyl]spiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-14-oxospiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-14-oxospiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate (CID 160876773) is methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-14-oxo-9-[(Z)-prop-1-enyl]spiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-14-oxospiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-14-oxospiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate.
What is the SMILES notation for methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-14-oxo-9-[(Z)-prop-1-enyl]spiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-14-oxospiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-14-oxospiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate?
The canonical SMILES for methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-14-oxo-9-[(Z)-prop-1-enyl]spiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-14-oxospiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-14-oxospiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate is C/C=C\[C@@]1(C)[C@@H]2CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@]43C)[C@@]2(C)CCC12OCCO2.COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)CCC(=O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)CCC5(OCCO5)[C@@](C)(C=O)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)CCC5(OCCO5)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-14-oxo-9-[(Z)-prop-1-enyl]spiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-14-oxospiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-14-oxospiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate?
The InChIKey is SMMOOVRDPMCUJU-BCALNOBLSA-N. The full InChI is InChI=1S/C35H52O5.C33H50O6.C33H48O6.C31H46O5/c1-9-11-32(6)25-10-12-31(5)26(30(25,4)14-18-35(32)39-19-20-40-35)21-24(36)27-23-22-29(2,3)13-16-34(23,28(37)38-8)17-15-33(27,31)7;2*1-27(2)10-13-32(26(36)37-7)14-12-30(5)25(21(32)19-27)22(35)18-24-28(3)11-15-33(38-16-17-39-33)31(6,20-34)23(28)8-9-29(24,30)4;1-26(2)12-14-31(25(35)36-7)15-13-30(6)24(19(31)17-26)20(33)16-22-27(3)10-9-23(34)28(4,18-32)21(27)8-11-29(22,30)5/h9,11,21,23,25,27H,10,12-20,22H2,1-8H3;18,21,23,25,34H,8-17,19-20H2,1-7H3;18,20-21,23,25H,8-17,19H2,1-7H3;16,19,21,24,32H,8-15,17-18H2,1-7H3/b11-9-;;;/t23-,25+,27-,30-,31+,32-,33+,34-;2*21-,23+,25-,28-,29+,30+,31-,32-;19-,21+,24-,27-,28-,29+,30+,31-/m0000/s1.
What are the key properties of methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-14-oxo-9-[(Z)-prop-1-enyl]spiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-14-oxospiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-14-oxospiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate?
methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-14-oxo-9-[(Z)-prop-1-enyl]spiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-14-oxospiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-14-oxospiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate has a molecular weight of 2135.00 g/mol, XLogP of 25.04, 8 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-14-oxo-9-[(Z)-prop-1-enyl]spiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-14-oxospiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-14-oxospiro[1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-10,2'-1,3-dioxolane]-4a-carboxylate is sourced from PubChem (CID 160876773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).