(1R,4aS,4bS,6aS,8S,10aS,10bS,12aR)-1,8-dihydroxy-1,10a,12a-trimethyl-4,4a,4b,5,6,6a,7,8,9,10,10b,12-dodecahydro-3H-chrysene-2,11-dione

C21H32O4 — CID 125028624

IUPAC(1R,4aS,4bS,6aS,8S,10aS,10bS,12aR)-1,8-dihydroxy-1,10a,12a-trimethyl-4,4a,4b,5,6,6a,7,8,9,10,10b,12-dodecahydro-3H-chrysene-2,11-dione
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@H]1CCC(=O)[C@]2(C)O
InChIInChI=1S/C21H32O4/c1-19-9-8-13(22)10-12(19)4-5-14-15-6-7-17(24)21(3,25)20(15,2)11-16(23)18(14)19/h12-15,18,22,25H,4-11H2,1-3H3/t12-,13-,14-,15-,18+,19-,20+,21-/m0/s1
InChIKeyKKPWLTSTAUZZSR-YAUMQBEUSA-N
MW348.48 g/mol
LogP2.89
Rot. Bonds

About (1R,4aS,4bS,6aS,8S,10aS,10bS,12aR)-1,8-dihydroxy-1,10a,12a-trimethyl-4,4a,4b,5,6,6a,7,8,9,10,10b,12-dodecahydro-3H-chrysene-2,11-dione

(1R,4aS,4bS,6aS,8S,10aS,10bS,12aR)-1,8-dihydroxy-1,10a,12a-trimethyl-4,4a,4b,5,6,6a,7,8,9,10,10b,12-dodecahydro-3H-chrysene-2,11-dione (PubChem CID 125028624) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (1R,4aS,4bS,6aS,8S,10aS,10bS,12aR)-1,8-dihydroxy-1,10a,12a-trimethyl-4,4a,4b,5,6,6a,7,8,9,10,10b,12-dodecahydro-3H-chrysene-2,11-dione.

Molecular Properties

Compound Name(1R,4aS,4bS,6aS,8S,10aS,10bS,12aR)-1,8-dihydroxy-1,10a,12a-trimethyl-4,4a,4b,5,6,6a,7,8,9,10,10b,12-dodecahydro-3H-chrysene-2,11-dione
PubChem CID125028624
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(1R,4aS,4bS,6aS,8S,10aS,10bS,12aR)-1,8-dihydroxy-1,10a,12a-trimethyl-4,4a,4b,5,6,6a,7,8,9,10,10b,12-dodecahydro-3H-chrysene-2,11-dione
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@H]1CCC(=O)[C@]2(C)O
InChIInChI=1S/C21H32O4/c1-19-9-8-13(22)10-12(19)4-5-14-15-6-7-17(24)21(3,25)20(15,2)11-16(23)18(14)19/h12-15,18,22,25H,4-11H2,1-3H3/t12-,13-,14-,15-,18+,19-,20+,21-/m0/s1
InChIKeyKKPWLTSTAUZZSR-YAUMQBEUSA-N
XLogP2.89
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,4aS,4bS,6aS,8S,10aS,10bS,12aR)-1,8-dihydroxy-1,10a,12a-trimethyl-4,4a,4b,5,6,6a,7,8,9,10,10b,12-dodecahydro-3H-chrysene-2,11-dione 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

(3R,5S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione
CID 91746460
(3R,5R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione
CID 6432686
(3S,5S,10S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione
CID 59006266
(3R,5R,8S,9S,10S,13S,14R,17R)-3,17-dihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 124914996
(3R,5R,8S,9R,10S,13R,14R,17R)-3,17-dihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 124914998
(3S,5S,8S,9S,10S,13S,14R,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 124915963
(3R,5S,8S,9S,10S,13R,14S,17R)-17-(2-bromoacetyl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 125033430
(2S)-2-[(3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyacetic acid
CID 171116465
(3R,5S,8S,9S,10S,13S,14R,17R)-17-(2-bromoacetyl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 125033429
(3R,5R,8R,9R,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 124909931
(3R,5R,8S,9R,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 58857085
(3R,5R,8S,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 22294396

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,4bS,6aS,8S,10aS,10bS,12aR)-1,8-dihydroxy-1,10a,12a-trimethyl-4,4a,4b,5,6,6a,7,8,9,10,10b,12-dodecahydro-3H-chrysene-2,11-dione?
The IUPAC name of (1R,4aS,4bS,6aS,8S,10aS,10bS,12aR)-1,8-dihydroxy-1,10a,12a-trimethyl-4,4a,4b,5,6,6a,7,8,9,10,10b,12-dodecahydro-3H-chrysene-2,11-dione (CID 125028624) is (1R,4aS,4bS,6aS,8S,10aS,10bS,12aR)-1,8-dihydroxy-1,10a,12a-trimethyl-4,4a,4b,5,6,6a,7,8,9,10,10b,12-dodecahydro-3H-chrysene-2,11-dione.
What is the SMILES notation for (1R,4aS,4bS,6aS,8S,10aS,10bS,12aR)-1,8-dihydroxy-1,10a,12a-trimethyl-4,4a,4b,5,6,6a,7,8,9,10,10b,12-dodecahydro-3H-chrysene-2,11-dione?
The canonical SMILES for (1R,4aS,4bS,6aS,8S,10aS,10bS,12aR)-1,8-dihydroxy-1,10a,12a-trimethyl-4,4a,4b,5,6,6a,7,8,9,10,10b,12-dodecahydro-3H-chrysene-2,11-dione is C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@H]1CCC(=O)[C@]2(C)O.
What is the InChIKey of (1R,4aS,4bS,6aS,8S,10aS,10bS,12aR)-1,8-dihydroxy-1,10a,12a-trimethyl-4,4a,4b,5,6,6a,7,8,9,10,10b,12-dodecahydro-3H-chrysene-2,11-dione?
The InChIKey is KKPWLTSTAUZZSR-YAUMQBEUSA-N. The full InChI is InChI=1S/C21H32O4/c1-19-9-8-13(22)10-12(19)4-5-14-15-6-7-17(24)21(3,25)20(15,2)11-16(23)18(14)19/h12-15,18,22,25H,4-11H2,1-3H3/t12-,13-,14-,15-,18+,19-,20+,21-/m0/s1.
What are the key properties of (1R,4aS,4bS,6aS,8S,10aS,10bS,12aR)-1,8-dihydroxy-1,10a,12a-trimethyl-4,4a,4b,5,6,6a,7,8,9,10,10b,12-dodecahydro-3H-chrysene-2,11-dione?
(1R,4aS,4bS,6aS,8S,10aS,10bS,12aR)-1,8-dihydroxy-1,10a,12a-trimethyl-4,4a,4b,5,6,6a,7,8,9,10,10b,12-dodecahydro-3H-chrysene-2,11-dione has a molecular weight of 348.48 g/mol, XLogP of 2.89, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,4bS,6aS,8S,10aS,10bS,12aR)-1,8-dihydroxy-1,10a,12a-trimethyl-4,4a,4b,5,6,6a,7,8,9,10,10b,12-dodecahydro-3H-chrysene-2,11-dione is sourced from PubChem (CID 125028624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).