[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate

C22H32O3 — CID 163079318

IUPAC[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)CCC[C@]2(C)c3cc(O)c(C(C)C)cc3CC[C@@H]12
InChIInChI=1S/C22H32O3/c1-14(2)17-11-16-7-8-20-21(4,13-25-15(3)23)9-6-10-22(20,5)18(16)12-19(17)24/h11-12,14,20,24H,6-10,13H2,1-5H3/t20-,21+,22+/m0/s1
InChIKeyXWVGMPJQSWKTJV-BHDDXSALSA-N
MW344.50 g/mol
LogP5.09
Rot. Bonds3

About [(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate

[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate (PubChem CID 163079318) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is [(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate
PubChem CID163079318
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)CCC[C@]2(C)c3cc(O)c(C(C)C)cc3CC[C@@H]12
InChIInChI=1S/C22H32O3/c1-14(2)17-11-16-7-8-20-21(4,13-25-15(3)23)9-6-10-22(20,5)18(16)12-19(17)24/h11-12,14,20,24H,6-10,13H2,1-5H3/t20-,21+,22+/m0/s1
InChIKeyXWVGMPJQSWKTJV-BHDDXSALSA-N
XLogP5.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate with MolForge

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Related Compounds

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trans-Ferruginol
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(+)-Totarol
CID 92783
Estradiol Enanthate
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Triptophenolide
CID 173273
Estradiol, 17-propionate
CID 19571
4,4',4''-(1-Methylpropanyl-3-ylidene)tris(6-tert-butyl-m-cresol)
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Podocarpic Acid
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Estradiol Undecylate
CID 19135
Estradiol 17-acetate
CID 6852404
Ro 12-7310
CID 6438583

Frequently Asked Questions

What is the IUPAC name of [(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate?
The IUPAC name of [(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate (CID 163079318) is [(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate.
What is the SMILES notation for [(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate?
The canonical SMILES for [(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate is CC(=O)OC[C@@]1(C)CCC[C@]2(C)c3cc(O)c(C(C)C)cc3CC[C@@H]12.
What is the InChIKey of [(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate?
The InChIKey is XWVGMPJQSWKTJV-BHDDXSALSA-N. The full InChI is InChI=1S/C22H32O3/c1-14(2)17-11-16-7-8-20-21(4,13-25-15(3)23)9-6-10-22(20,5)18(16)12-19(17)24/h11-12,14,20,24H,6-10,13H2,1-5H3/t20-,21+,22+/m0/s1.
What are the key properties of [(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate?
[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate has a molecular weight of 344.50 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate is sourced from PubChem (CID 163079318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).