methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-12-(chloromethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,11,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate

C32H43ClO6 — CID 123977611

IUPACmethyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-12-(chloromethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,11,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C(=CCl)C(=O)C(=O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H43ClO6/c1-27(2)10-12-32(26(38)39-7)13-11-30(5)23(18(32)15-27)20(35)14-22-29(30,4)9-8-21-28(3,17-34)25(37)24(36)19(16-33)31(21,22)6/h14,16,18,21,23,34H,8-13,15,17H2,1-7H3/t18-,21-,23-,28+,29+,30+,31-,32-/m0/s1
InChIKeyNPFLACSOROKVOA-VXLDZUHRSA-N
MW559.14 g/mol
LogP5.59
Rot. Bonds2

About methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-12-(chloromethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,11,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate

methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-12-(chloromethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,11,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate (PubChem CID 123977611) has the molecular formula C32H43ClO6 and a molecular weight of 559.14 g/mol. Its IUPAC name is methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-12-(chloromethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,11,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-12-(chloromethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,11,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
PubChem CID123977611
Molecular FormulaC32H43ClO6
Molecular Weight559.14 g/mol
Exact Mass558.27
IUPAC Namemethyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-12-(chloromethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,11,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C(=CCl)C(=O)C(=O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H43ClO6/c1-27(2)10-12-32(26(38)39-7)13-11-30(5)23(18(32)15-27)20(35)14-22-29(30,4)9-8-21-28(3,17-34)25(37)24(36)19(16-33)31(21,22)6/h14,16,18,21,23,34H,8-13,15,17H2,1-7H3/t18-,21-,23-,28+,29+,30+,31-,32-/m0/s1
InChIKeyNPFLACSOROKVOA-VXLDZUHRSA-N
XLogP5.59
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.14
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-12-(chloromethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,11,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate with MolForge

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Related Compounds

methyl (4aS,6aR,6bS,9R,12aS)-11-cyano-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 145281576
methyl (4aS,6aR,6bS,9R,12aS,14aR,14bS)-11-cyano-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 126733284
methyl 11-cyano-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 68662001
methyl (4aS,6aR,6bS,11Z,12aS,14aR,14bS)-11-(hydroxymethylidene)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 163594809
methyl (1S,2R,5S,15S,22S,23R)-22-ethyl-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylate
CID 158271902
methyl (6aR,6bS,8aR,12aR,14bS)-11-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 171835060
methyl (4aS,6aR,6bS,12aR,14aR,14bS)-11-fluoro-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 59203404
[(4R,6aR,6aS,6bR,8aS,12aS,14bS)-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicen-4-yl]methyl-methoxyazanide
CID 163978114
methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-methylidene-14-oxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate
CID 88988450
methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(butylsulfanylmethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-11-(butylsulfonylmethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,11E,12aS,14aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,12,14-trioxo-11-(trifluoromethylsulfonyloxymethylidene)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 160543781
methyl (4aS,6aR,6bS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 138567976
methyl (4aS,6aR,6bS,8aR,10S,12aS,14aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 93077812

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-12-(chloromethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,11,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate?
The IUPAC name of methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-12-(chloromethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,11,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate (CID 123977611) is methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-12-(chloromethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,11,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate.
What is the SMILES notation for methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-12-(chloromethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,11,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate?
The canonical SMILES for methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-12-(chloromethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,11,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate is COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C(=CCl)C(=O)C(=O)[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)-12-(chloromethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,11,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate?
The InChIKey is NPFLACSOROKVOA-VXLDZUHRSA-N. The full InChI is InChI=1S/C32H43ClO6/c1-27(2)10-12-32(26(38)39-7)13-11-30(5)23(18(32)15-27)20(35)14-22-29(30,4)9-8-21-28(3,17-34)25(37)24(36)19(16-33)31(21,22)6/h14,16,18,21,23,34H,8-13,15,17H2,1-7H3/t18-,21-,23-,28+,29+,30+,31-,32-/m0/s1.
What are the key properties of methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-12-(chloromethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,11,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate?
methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-12-(chloromethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,11,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate has a molecular weight of 559.14 g/mol, XLogP of 5.59, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-12-(chloromethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,11,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate is sourced from PubChem (CID 123977611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).