(4aS,4bR,8aR,10aR)-7-[(1S,2S,5S)-5-acetyl-2-ethyl-2,5-dimethylcyclohexyl]-1,1,4a,8,8,8a-hexamethyl-3,4,4b,9,10,10a-hexahydrophenanthrene-2,5-dione

C32H50O3 — CID 134221748

IUPAC(4aS,4bR,8aR,10aR)-7-[(1S,2S,5S)-5-acetyl-2-ethyl-2,5-dimethylcyclohexyl]-1,1,4a,8,8,8a-hexamethyl-3,4,4b,9,10,10a-hexahydrophenanthrene-2,5-dione
SMILESCC[C@@]1(C)CC[C@](C)(C(C)=O)C[C@@H]1C1=CC(=O)[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]2(C)C1(C)C
InChIInChI=1S/C32H50O3/c1-11-29(7)16-17-30(8,20(2)33)19-22(29)21-18-23(34)26-31(9)14-13-25(35)27(3,4)24(31)12-15-32(26,10)28(21,5)6/h18,22,24,26H,11-17,19H2,1-10H3/t22-,24+,26-,29+,30+,31+,32-/m1/s1
InChIKeyNOSSBCCLIGNLCP-JLVHUWOOSA-N
MW482.75 g/mol
LogP7.76
Rot. Bonds3

About (4aS,4bR,8aR,10aR)-7-[(1S,2S,5S)-5-acetyl-2-ethyl-2,5-dimethylcyclohexyl]-1,1,4a,8,8,8a-hexamethyl-3,4,4b,9,10,10a-hexahydrophenanthrene-2,5-dione

(4aS,4bR,8aR,10aR)-7-[(1S,2S,5S)-5-acetyl-2-ethyl-2,5-dimethylcyclohexyl]-1,1,4a,8,8,8a-hexamethyl-3,4,4b,9,10,10a-hexahydrophenanthrene-2,5-dione (PubChem CID 134221748) has the molecular formula C32H50O3 and a molecular weight of 482.75 g/mol. Its IUPAC name is (4aS,4bR,8aR,10aR)-7-[(1S,2S,5S)-5-acetyl-2-ethyl-2,5-dimethylcyclohexyl]-1,1,4a,8,8,8a-hexamethyl-3,4,4b,9,10,10a-hexahydrophenanthrene-2,5-dione.

Molecular Properties

Compound Name(4aS,4bR,8aR,10aR)-7-[(1S,2S,5S)-5-acetyl-2-ethyl-2,5-dimethylcyclohexyl]-1,1,4a,8,8,8a-hexamethyl-3,4,4b,9,10,10a-hexahydrophenanthrene-2,5-dione
PubChem CID134221748
Molecular FormulaC32H50O3
Molecular Weight482.75 g/mol
Exact Mass482.38
IUPAC Name(4aS,4bR,8aR,10aR)-7-[(1S,2S,5S)-5-acetyl-2-ethyl-2,5-dimethylcyclohexyl]-1,1,4a,8,8,8a-hexamethyl-3,4,4b,9,10,10a-hexahydrophenanthrene-2,5-dione
SMILESCC[C@@]1(C)CC[C@](C)(C(C)=O)C[C@@H]1C1=CC(=O)[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]2(C)C1(C)C
InChIInChI=1S/C32H50O3/c1-11-29(7)16-17-30(8,20(2)33)19-22(29)21-18-23(34)26-31(9)14-13-25(35)27(3,4)24(31)12-15-32(26,10)28(21,5)6/h18,22,24,26H,11-17,19H2,1-10H3/t22-,24+,26-,29+,30+,31+,32-/m1/s1
InChIKeyNOSSBCCLIGNLCP-JLVHUWOOSA-N
XLogP7.76
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.75
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,4bR,8aR,10aR)-7-[(1S,2S,5S)-5-acetyl-2-ethyl-2,5-dimethylcyclohexyl]-1,1,4a,8,8,8a-hexamethyl-3,4,4b,9,10,10a-hexahydrophenanthrene-2,5-dione with MolForge

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Related Compounds

(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-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-carboxamide
CID 139485006
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
hexyl (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-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 155223739
(4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-11-(piperazine-1-carbonyl)-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3,14-dione
CID 162534159
methyl 2,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-4a-carboxylate
CID 629026
benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-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 71677384
(2S,4aS,6aS,6bR,10S,12aS,14bS)-2-acetyl-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
CID 22804397
3-[2-[2-[2-[2-[[(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-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-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 59409417
3-[2-[2-[2-[2-[2-[[(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-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-carbonyl]amino]ethoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]propanoic acid
CID 89005589
(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-N-quinolin-8-yl-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide
CID 169409031
(2S,4aS,6aR,6aS,6bR,12aS,14bR)-10-[methoxy-(methoxyamino)methylidene]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide
CID 90736915
(2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-acetyl-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid
CID 18635106

Frequently Asked Questions

What is the IUPAC name of (4aS,4bR,8aR,10aR)-7-[(1S,2S,5S)-5-acetyl-2-ethyl-2,5-dimethylcyclohexyl]-1,1,4a,8,8,8a-hexamethyl-3,4,4b,9,10,10a-hexahydrophenanthrene-2,5-dione?
The IUPAC name of (4aS,4bR,8aR,10aR)-7-[(1S,2S,5S)-5-acetyl-2-ethyl-2,5-dimethylcyclohexyl]-1,1,4a,8,8,8a-hexamethyl-3,4,4b,9,10,10a-hexahydrophenanthrene-2,5-dione (CID 134221748) is (4aS,4bR,8aR,10aR)-7-[(1S,2S,5S)-5-acetyl-2-ethyl-2,5-dimethylcyclohexyl]-1,1,4a,8,8,8a-hexamethyl-3,4,4b,9,10,10a-hexahydrophenanthrene-2,5-dione.
What is the SMILES notation for (4aS,4bR,8aR,10aR)-7-[(1S,2S,5S)-5-acetyl-2-ethyl-2,5-dimethylcyclohexyl]-1,1,4a,8,8,8a-hexamethyl-3,4,4b,9,10,10a-hexahydrophenanthrene-2,5-dione?
The canonical SMILES for (4aS,4bR,8aR,10aR)-7-[(1S,2S,5S)-5-acetyl-2-ethyl-2,5-dimethylcyclohexyl]-1,1,4a,8,8,8a-hexamethyl-3,4,4b,9,10,10a-hexahydrophenanthrene-2,5-dione is CC[C@@]1(C)CC[C@](C)(C(C)=O)C[C@@H]1C1=CC(=O)[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]2(C)C1(C)C.
What is the InChIKey of (4aS,4bR,8aR,10aR)-7-[(1S,2S,5S)-5-acetyl-2-ethyl-2,5-dimethylcyclohexyl]-1,1,4a,8,8,8a-hexamethyl-3,4,4b,9,10,10a-hexahydrophenanthrene-2,5-dione?
The InChIKey is NOSSBCCLIGNLCP-JLVHUWOOSA-N. The full InChI is InChI=1S/C32H50O3/c1-11-29(7)16-17-30(8,20(2)33)19-22(29)21-18-23(34)26-31(9)14-13-25(35)27(3,4)24(31)12-15-32(26,10)28(21,5)6/h18,22,24,26H,11-17,19H2,1-10H3/t22-,24+,26-,29+,30+,31+,32-/m1/s1.
What are the key properties of (4aS,4bR,8aR,10aR)-7-[(1S,2S,5S)-5-acetyl-2-ethyl-2,5-dimethylcyclohexyl]-1,1,4a,8,8,8a-hexamethyl-3,4,4b,9,10,10a-hexahydrophenanthrene-2,5-dione?
(4aS,4bR,8aR,10aR)-7-[(1S,2S,5S)-5-acetyl-2-ethyl-2,5-dimethylcyclohexyl]-1,1,4a,8,8,8a-hexamethyl-3,4,4b,9,10,10a-hexahydrophenanthrene-2,5-dione has a molecular weight of 482.75 g/mol, XLogP of 7.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bR,8aR,10aR)-7-[(1S,2S,5S)-5-acetyl-2-ethyl-2,5-dimethylcyclohexyl]-1,1,4a,8,8,8a-hexamethyl-3,4,4b,9,10,10a-hexahydrophenanthrene-2,5-dione is sourced from PubChem (CID 134221748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).