(6aS,11aS,11bS)-7,9-dihydroxy-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-3-one

C21H28O3 — CID 122432095

IUPAC(6aS,11aS,11bS)-7,9-dihydroxy-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-3-one
SMILESCC1(C)C(=O)CC[C@]2(C)C1CC[C@]1(C)c3c(O)cc(O)cc3C[C@H]12
InChIInChI=1S/C21H28O3/c1-19(2)15-5-7-21(4)16(20(15,3)8-6-17(19)24)10-12-9-13(22)11-14(23)18(12)21/h9,11,15-16,22-23H,5-8,10H2,1-4H3/t15?,16-,20+,21-/m0/s1
InChIKeyRASBSRVZPHPPCV-CAEAKDIWSA-N
MW328.45 g/mol
LogP4.33
Rot. Bonds

About (6aS,11aS,11bS)-7,9-dihydroxy-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-3-one

(6aS,11aS,11bS)-7,9-dihydroxy-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-3-one (PubChem CID 122432095) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (6aS,11aS,11bS)-7,9-dihydroxy-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-3-one.

Molecular Properties

Compound Name(6aS,11aS,11bS)-7,9-dihydroxy-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-3-one
PubChem CID122432095
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(6aS,11aS,11bS)-7,9-dihydroxy-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-3-one
SMILESCC1(C)C(=O)CC[C@]2(C)C1CC[C@]1(C)c3c(O)cc(O)cc3C[C@H]12
InChIInChI=1S/C21H28O3/c1-19(2)15-5-7-21(4)16(20(15,3)8-6-17(19)24)10-12-9-13(22)11-14(23)18(12)21/h9,11,15-16,22-23H,5-8,10H2,1-4H3/t15?,16-,20+,21-/m0/s1
InChIKeyRASBSRVZPHPPCV-CAEAKDIWSA-N
XLogP4.33
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (6aS,11aS,11bS)-7,9-dihydroxy-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-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

Related Compounds

(4aS,6aS,11aS,11bS)-7-hydroxy-9-methoxy-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-3-one
CID 88556931
(3E,4aR,6aR,11aR,11bR)-3-hydroxyimino-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluorene-7,9-diol
CID 56838225
(1S,2S,8S,11S)-13,15-dihydroxy-2,7,7,11-tetramethyl-6-azatetracyclo[9.7.0.02,8.012,17]octadeca-12(17),13,15-trien-5-one
CID 56838003
(3aS,5aR,9aR,9bS)-3-acetyl-2-hydroxy-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-7-one
CID 146166911
(4aR,4bR,6aR,11aR,11bS,13aR)-1,1,4a,6a,9,11b-hexamethyl-3,4,4b,5,6,11,11a,12,13,13a-decahydroindeno[2,1-a]phenanthrene-2,7,10-trione
CID 11538761
4-(3a,6,6,9a-tetramethyl-2,7-dioxo-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene)pent-2-enoic acid
CID 75231336
(2R,3S,4aS,10aR)-3-ethenyl-2-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
CID 100932618
(4aR,10aS)-6-hydroxy-5-methoxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 11808829
15-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-3-one
CID 78385083
(4aS,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-2,4a,5,6,8,9,10,12,12a,13,14,14a-dodecahydro-1H-picen-3-one
CID 11877466
(4aR,10aS)-6-hydroxy-7-methoxy-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 23643424
(4aR,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 163065985

Frequently Asked Questions

What is the IUPAC name of (6aS,11aS,11bS)-7,9-dihydroxy-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-3-one?
The IUPAC name of (6aS,11aS,11bS)-7,9-dihydroxy-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-3-one (CID 122432095) is (6aS,11aS,11bS)-7,9-dihydroxy-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-3-one.
What is the SMILES notation for (6aS,11aS,11bS)-7,9-dihydroxy-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-3-one?
The canonical SMILES for (6aS,11aS,11bS)-7,9-dihydroxy-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-3-one is CC1(C)C(=O)CC[C@]2(C)C1CC[C@]1(C)c3c(O)cc(O)cc3C[C@H]12.
What is the InChIKey of (6aS,11aS,11bS)-7,9-dihydroxy-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-3-one?
The InChIKey is RASBSRVZPHPPCV-CAEAKDIWSA-N. The full InChI is InChI=1S/C21H28O3/c1-19(2)15-5-7-21(4)16(20(15,3)8-6-17(19)24)10-12-9-13(22)11-14(23)18(12)21/h9,11,15-16,22-23H,5-8,10H2,1-4H3/t15?,16-,20+,21-/m0/s1.
What are the key properties of (6aS,11aS,11bS)-7,9-dihydroxy-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-3-one?
(6aS,11aS,11bS)-7,9-dihydroxy-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-3-one has a molecular weight of 328.45 g/mol, XLogP of 4.33, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,11aS,11bS)-7,9-dihydroxy-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-3-one is sourced from PubChem (CID 122432095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).