(3aS,4E,8E,12S,13E,15aR)-2,12-dihydroxy-1-[(2S)-1-hydroxypropan-2-yl]-3a,5,9,13-tetramethyl-7,10,11,12,15,15a-hexahydro-6H-cyclopenta[14]annulen-3-one

C24H36O4 — CID 134839989

IUPAC(3aS,4E,8E,12S,13E,15aR)-2,12-dihydroxy-1-[(2S)-1-hydroxypropan-2-yl]-3a,5,9,13-tetramethyl-7,10,11,12,15,15a-hexahydro-6H-cyclopenta[14]annulen-3-one
SMILESC/C1=C/C[C@@H]2C([C@H](C)CO)=C(O)C(=O)[C@@]2(C)/C=C(\C)CC/C=C(\C)CC[C@@H]1O
InChIInChI=1S/C24H36O4/c1-15-7-6-8-16(2)13-24(5)19(11-10-17(3)20(26)12-9-15)21(18(4)14-25)22(27)23(24)28/h7,10,13,18-20,25-27H,6,8-9,11-12,14H2,1-5H3/b15-7+,16-13+,17-10-/t18-,19-,20+,24+/m1/s1
InChIKeySTWGJWULQGQHKS-ILXMEBLCSA-N
MW388.55 g/mol
LogP4.80
Rot. Bonds2

About (3aS,4E,8E,12S,13E,15aR)-2,12-dihydroxy-1-[(2S)-1-hydroxypropan-2-yl]-3a,5,9,13-tetramethyl-7,10,11,12,15,15a-hexahydro-6H-cyclopenta[14]annulen-3-one

(3aS,4E,8E,12S,13E,15aR)-2,12-dihydroxy-1-[(2S)-1-hydroxypropan-2-yl]-3a,5,9,13-tetramethyl-7,10,11,12,15,15a-hexahydro-6H-cyclopenta[14]annulen-3-one (PubChem CID 134839989) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is (3aS,4E,8E,12S,13E,15aR)-2,12-dihydroxy-1-[(2S)-1-hydroxypropan-2-yl]-3a,5,9,13-tetramethyl-7,10,11,12,15,15a-hexahydro-6H-cyclopenta[14]annulen-3-one.

Molecular Properties

Compound Name(3aS,4E,8E,12S,13E,15aR)-2,12-dihydroxy-1-[(2S)-1-hydroxypropan-2-yl]-3a,5,9,13-tetramethyl-7,10,11,12,15,15a-hexahydro-6H-cyclopenta[14]annulen-3-one
PubChem CID134839989
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name(3aS,4E,8E,12S,13E,15aR)-2,12-dihydroxy-1-[(2S)-1-hydroxypropan-2-yl]-3a,5,9,13-tetramethyl-7,10,11,12,15,15a-hexahydro-6H-cyclopenta[14]annulen-3-one
SMILESC/C1=C/C[C@@H]2C([C@H](C)CO)=C(O)C(=O)[C@@]2(C)/C=C(\C)CC/C=C(\C)CC[C@@H]1O
InChIInChI=1S/C24H36O4/c1-15-7-6-8-16(2)13-24(5)19(11-10-17(3)20(26)12-9-15)21(18(4)14-25)22(27)23(24)28/h7,10,13,18-20,25-27H,6,8-9,11-12,14H2,1-5H3/b15-7+,16-13+,17-10-/t18-,19-,20+,24+/m1/s1
InChIKeySTWGJWULQGQHKS-ILXMEBLCSA-N
XLogP4.80
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,4E,8E,12S,13E,15aR)-2,12-dihydroxy-1-[(2S)-1-hydroxypropan-2-yl]-3a,5,9,13-tetramethyl-7,10,11,12,15,15a-hexahydro-6H-cyclopenta[14]annulen-3-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,4E,8E,12S,13E,15aR)-2,12-dihydroxy-1-[(2S)-1-hydroxypropan-2-yl]-3a,5,9,13-tetramethyl-7,10,11,12,15,15a-hexahydro-6H-cyclopenta[14]annulen-3-one?
The IUPAC name of (3aS,4E,8E,12S,13E,15aR)-2,12-dihydroxy-1-[(2S)-1-hydroxypropan-2-yl]-3a,5,9,13-tetramethyl-7,10,11,12,15,15a-hexahydro-6H-cyclopenta[14]annulen-3-one (CID 134839989) is (3aS,4E,8E,12S,13E,15aR)-2,12-dihydroxy-1-[(2S)-1-hydroxypropan-2-yl]-3a,5,9,13-tetramethyl-7,10,11,12,15,15a-hexahydro-6H-cyclopenta[14]annulen-3-one.
What is the SMILES notation for (3aS,4E,8E,12S,13E,15aR)-2,12-dihydroxy-1-[(2S)-1-hydroxypropan-2-yl]-3a,5,9,13-tetramethyl-7,10,11,12,15,15a-hexahydro-6H-cyclopenta[14]annulen-3-one?
The canonical SMILES for (3aS,4E,8E,12S,13E,15aR)-2,12-dihydroxy-1-[(2S)-1-hydroxypropan-2-yl]-3a,5,9,13-tetramethyl-7,10,11,12,15,15a-hexahydro-6H-cyclopenta[14]annulen-3-one is C/C1=C/C[C@@H]2C([C@H](C)CO)=C(O)C(=O)[C@@]2(C)/C=C(\C)CC/C=C(\C)CC[C@@H]1O.
What is the InChIKey of (3aS,4E,8E,12S,13E,15aR)-2,12-dihydroxy-1-[(2S)-1-hydroxypropan-2-yl]-3a,5,9,13-tetramethyl-7,10,11,12,15,15a-hexahydro-6H-cyclopenta[14]annulen-3-one?
The InChIKey is STWGJWULQGQHKS-ILXMEBLCSA-N. The full InChI is InChI=1S/C24H36O4/c1-15-7-6-8-16(2)13-24(5)19(11-10-17(3)20(26)12-9-15)21(18(4)14-25)22(27)23(24)28/h7,10,13,18-20,25-27H,6,8-9,11-12,14H2,1-5H3/b15-7+,16-13+,17-10-/t18-,19-,20+,24+/m1/s1.
What are the key properties of (3aS,4E,8E,12S,13E,15aR)-2,12-dihydroxy-1-[(2S)-1-hydroxypropan-2-yl]-3a,5,9,13-tetramethyl-7,10,11,12,15,15a-hexahydro-6H-cyclopenta[14]annulen-3-one?
(3aS,4E,8E,12S,13E,15aR)-2,12-dihydroxy-1-[(2S)-1-hydroxypropan-2-yl]-3a,5,9,13-tetramethyl-7,10,11,12,15,15a-hexahydro-6H-cyclopenta[14]annulen-3-one has a molecular weight of 388.55 g/mol, XLogP of 4.80, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4E,8E,12S,13E,15aR)-2,12-dihydroxy-1-[(2S)-1-hydroxypropan-2-yl]-3a,5,9,13-tetramethyl-7,10,11,12,15,15a-hexahydro-6H-cyclopenta[14]annulen-3-one is sourced from PubChem (CID 134839989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).