methyl (2S,4aR,6aR,6aS,6bR,8aR,12aS,14bR)-4a,6a,6b,9,9,12a-hexamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,14b-decahydro-1H-picene-2-carboxylate

C30H42O4 — CID 71130811

IUPACmethyl (2S,4aR,6aR,6aS,6bR,8aR,12aS,14bR)-4a,6a,6b,9,9,12a-hexamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,14b-decahydro-1H-picene-2-carboxylate
SMILESCOC(=O)[C@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C30H42O4/c1-26(2)22-9-13-30(6)24(28(22,4)12-10-23(26)32)21(31)17-20-19-16-18(25(33)34-7)8-11-27(19,3)14-15-29(20,30)5/h10,12,17-19,22,24H,8-9,11,13-16H2,1-7H3/t18-,19-,22-,24+,27+,28-,29+,30+/m0/s1
InChIKeyAPIMBRBKLFPVQW-FIBFPJGESA-N
MW466.66 g/mol
LogP6.10
Rot. Bonds1

About methyl (2S,4aR,6aR,6aS,6bR,8aR,12aS,14bR)-4a,6a,6b,9,9,12a-hexamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,14b-decahydro-1H-picene-2-carboxylate

methyl (2S,4aR,6aR,6aS,6bR,8aR,12aS,14bR)-4a,6a,6b,9,9,12a-hexamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,14b-decahydro-1H-picene-2-carboxylate (PubChem CID 71130811) has the molecular formula C30H42O4 and a molecular weight of 466.66 g/mol. Its IUPAC name is methyl (2S,4aR,6aR,6aS,6bR,8aR,12aS,14bR)-4a,6a,6b,9,9,12a-hexamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,14b-decahydro-1H-picene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4aR,6aR,6aS,6bR,8aR,12aS,14bR)-4a,6a,6b,9,9,12a-hexamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,14b-decahydro-1H-picene-2-carboxylate
PubChem CID71130811
Molecular FormulaC30H42O4
Molecular Weight466.66 g/mol
Exact Mass466.31
IUPAC Namemethyl (2S,4aR,6aR,6aS,6bR,8aR,12aS,14bR)-4a,6a,6b,9,9,12a-hexamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,14b-decahydro-1H-picene-2-carboxylate
SMILESCOC(=O)[C@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C30H42O4/c1-26(2)22-9-13-30(6)24(28(22,4)12-10-23(26)32)21(31)17-20-19-16-18(25(33)34-7)8-11-27(19,3)14-15-29(20,30)5/h10,12,17-19,22,24H,8-9,11,13-16H2,1-7H3/t18-,19-,22-,24+,27+,28-,29+,30+/m0/s1
InChIKeyAPIMBRBKLFPVQW-FIBFPJGESA-N
XLogP6.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2S,4aR,6aR,6aS,6bR,8aR,12aS,14bR)-4a,6a,6b,9,9,12a-hexamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,14b-decahydro-1H-picene-2-carboxylate with MolForge

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Related Compounds

methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,14b-decahydro-1H-picene-4a-carboxylate
CID 10696102
[(4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,14b-decahydropicen-4a-yl]methyl acetate
CID 10505375
methyl (2S,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-isocyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,14b-decahydropicene-2-carboxylate
CID 59287884
octadecyl 10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-2-carboxylate
CID 10240396
(2S,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-2-carboxylic acid
CID 44559752
methyl (2R,4aR,6aR,6bR,12aS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
CID 23798188
methyl (1R,2R,5S,8S,10S,14R,15R,23R)-1,2,5,8,15,22,22-heptamethyl-13-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-8-carboxylate
CID 51886878
[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carbonochloridoyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
CID 14822358
methyl (2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 124722535
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(methoxyamino)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 52947144
methyl (2S,4aS,6bR,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 5319667
methyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 10950995

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4aR,6aR,6aS,6bR,8aR,12aS,14bR)-4a,6a,6b,9,9,12a-hexamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,14b-decahydro-1H-picene-2-carboxylate?
The IUPAC name of methyl (2S,4aR,6aR,6aS,6bR,8aR,12aS,14bR)-4a,6a,6b,9,9,12a-hexamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,14b-decahydro-1H-picene-2-carboxylate (CID 71130811) is methyl (2S,4aR,6aR,6aS,6bR,8aR,12aS,14bR)-4a,6a,6b,9,9,12a-hexamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,14b-decahydro-1H-picene-2-carboxylate.
What is the SMILES notation for methyl (2S,4aR,6aR,6aS,6bR,8aR,12aS,14bR)-4a,6a,6b,9,9,12a-hexamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,14b-decahydro-1H-picene-2-carboxylate?
The canonical SMILES for methyl (2S,4aR,6aR,6aS,6bR,8aR,12aS,14bR)-4a,6a,6b,9,9,12a-hexamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,14b-decahydro-1H-picene-2-carboxylate is COC(=O)[C@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of methyl (2S,4aR,6aR,6aS,6bR,8aR,12aS,14bR)-4a,6a,6b,9,9,12a-hexamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,14b-decahydro-1H-picene-2-carboxylate?
The InChIKey is APIMBRBKLFPVQW-FIBFPJGESA-N. The full InChI is InChI=1S/C30H42O4/c1-26(2)22-9-13-30(6)24(28(22,4)12-10-23(26)32)21(31)17-20-19-16-18(25(33)34-7)8-11-27(19,3)14-15-29(20,30)5/h10,12,17-19,22,24H,8-9,11,13-16H2,1-7H3/t18-,19-,22-,24+,27+,28-,29+,30+/m0/s1.
What are the key properties of methyl (2S,4aR,6aR,6aS,6bR,8aR,12aS,14bR)-4a,6a,6b,9,9,12a-hexamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,14b-decahydro-1H-picene-2-carboxylate?
methyl (2S,4aR,6aR,6aS,6bR,8aR,12aS,14bR)-4a,6a,6b,9,9,12a-hexamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,14b-decahydro-1H-picene-2-carboxylate has a molecular weight of 466.66 g/mol, XLogP of 6.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4aR,6aR,6aS,6bR,8aR,12aS,14bR)-4a,6a,6b,9,9,12a-hexamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,14b-decahydro-1H-picene-2-carboxylate is sourced from PubChem (CID 71130811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).