[(4bS,8aS,9S)-3-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] acetate

C22H32O3 — CID 11791748

IUPAC[(4bS,8aS,9S)-3-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] acetate
SMILESCC(=O)O[C@H]1Cc2cc(C(C)C)c(O)cc2[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C22H32O3/c1-13(2)16-10-15-11-19(25-14(3)23)20-21(4,5)8-7-9-22(20,6)17(15)12-18(16)24/h10,12-13,19-20,24H,7-9,11H2,1-6H3/t19-,20-,22+/m0/s1
InChIKeyDKFWEVHDRVCABW-JAXLGGSGSA-N
MW344.50 g/mol
LogP5.09
Rot. Bonds2

About [(4bS,8aS,9S)-3-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] acetate

[(4bS,8aS,9S)-3-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] acetate (PubChem CID 11791748) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is [(4bS,8aS,9S)-3-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] acetate.

Molecular Properties

Compound Name[(4bS,8aS,9S)-3-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] acetate
PubChem CID11791748
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name[(4bS,8aS,9S)-3-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] acetate
SMILESCC(=O)O[C@H]1Cc2cc(C(C)C)c(O)cc2[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C22H32O3/c1-13(2)16-10-15-11-19(25-14(3)23)20-21(4,5)8-7-9-22(20,6)17(15)12-18(16)24/h10,12-13,19-20,24H,7-9,11H2,1-6H3/t19-,20-,22+/m0/s1
InChIKeyDKFWEVHDRVCABW-JAXLGGSGSA-N
XLogP5.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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 [(4bS,8aS,9S)-3-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Estradiol Valerate
CID 13791
Estradiol Cypionate
CID 9403
4,4'-Butylidenebis(3-methyl-6-tert-butylphenol)
CID 6815
trans-Ferruginol
CID 442027
(+)-Totarol
CID 92783
Estradiol Enanthate
CID 21070
Triptophenolide
CID 173273
Estradiol, 17-propionate
CID 19571
4,4',4''-(1-Methylpropanyl-3-ylidene)tris(6-tert-butyl-m-cresol)
CID 92905
Estradiol hemisuccinate
CID 66440
Podocarpic Acid
CID 93017
Estradiol Undecylate
CID 19135

Frequently Asked Questions

What is the IUPAC name of [(4bS,8aS,9S)-3-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] acetate?
The IUPAC name of [(4bS,8aS,9S)-3-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] acetate (CID 11791748) is [(4bS,8aS,9S)-3-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] acetate.
What is the SMILES notation for [(4bS,8aS,9S)-3-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] acetate?
The canonical SMILES for [(4bS,8aS,9S)-3-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] acetate is CC(=O)O[C@H]1Cc2cc(C(C)C)c(O)cc2[C@@]2(C)CCCC(C)(C)[C@H]12.
What is the InChIKey of [(4bS,8aS,9S)-3-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] acetate?
The InChIKey is DKFWEVHDRVCABW-JAXLGGSGSA-N. The full InChI is InChI=1S/C22H32O3/c1-13(2)16-10-15-11-19(25-14(3)23)20-21(4,5)8-7-9-22(20,6)17(15)12-18(16)24/h10,12-13,19-20,24H,7-9,11H2,1-6H3/t19-,20-,22+/m0/s1.
What are the key properties of [(4bS,8aS,9S)-3-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] acetate?
[(4bS,8aS,9S)-3-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] acetate has a molecular weight of 344.50 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4bS,8aS,9S)-3-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] acetate is sourced from PubChem (CID 11791748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).