(3R,3aR,9aR,10S)-10-(hydroxymethyl)-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,10,10a,10b-decahydro-1H-cyclopenta[a]fluoren-9a-ol

C27H46O2 — CID 143412613

IUPAC(3R,3aR,9aR,10S)-10-(hydroxymethyl)-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,10,10a,10b-decahydro-1H-cyclopenta[a]fluoren-9a-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3C(CC[C@@]21C)C1(C)CCC=C[C@@]1(O)C3CO
InChIInChI=1S/C27H46O2/c1-18(2)9-8-10-19(3)20-11-12-21-24-22(13-16-25(20,21)4)26(5)14-6-7-15-27(26,29)23(24)17-28/h7,15,18-24,28-29H,6,8-14,16-17H2,1-5H3/t19-,20-,21?,22?,23?,24?,25-,26?,27-/m1/s1
InChIKeyYHMXFRAKVMAOJM-UUFRDUCFSA-N
MW402.66 g/mol
LogP6.22
Rot. Bonds6

About (3R,3aR,9aR,10S)-10-(hydroxymethyl)-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,10,10a,10b-decahydro-1H-cyclopenta[a]fluoren-9a-ol

(3R,3aR,9aR,10S)-10-(hydroxymethyl)-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,10,10a,10b-decahydro-1H-cyclopenta[a]fluoren-9a-ol (PubChem CID 143412613) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is (3R,3aR,9aR,10S)-10-(hydroxymethyl)-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,10,10a,10b-decahydro-1H-cyclopenta[a]fluoren-9a-ol.

Molecular Properties

Compound Name(3R,3aR,9aR,10S)-10-(hydroxymethyl)-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,10,10a,10b-decahydro-1H-cyclopenta[a]fluoren-9a-ol
PubChem CID143412613
Molecular FormulaC27H46O2
Molecular Weight402.66 g/mol
Exact Mass402.35
IUPAC Name(3R,3aR,9aR,10S)-10-(hydroxymethyl)-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,10,10a,10b-decahydro-1H-cyclopenta[a]fluoren-9a-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3C(CC[C@@]21C)C1(C)CCC=C[C@@]1(O)C3CO
InChIInChI=1S/C27H46O2/c1-18(2)9-8-10-19(3)20-11-12-21-24-22(13-16-25(20,21)4)26(5)14-6-7-15-27(26,29)23(24)17-28/h7,15,18-24,28-29H,6,8-14,16-17H2,1-5H3/t19-,20-,21?,22?,23?,24?,25-,26?,27-/m1/s1
InChIKeyYHMXFRAKVMAOJM-UUFRDUCFSA-N
XLogP6.22
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,3aR,9aR,10S)-10-(hydroxymethyl)-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,10,10a,10b-decahydro-1H-cyclopenta[a]fluoren-9a-ol with MolForge

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Related Compounds

(5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene
CID 99571098
[(1'S,3'aR,4'S,7'aS)-7'a-methyl-1'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]methanol
CID 10936688
[3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]methanol
CID 168842002
(5R,7R,8S,9S,10R,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 125030036
(5R,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 12724566
(5S,7R,8S,9S,10R,13R,14S,17R)-4,4,7,10,13-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-5,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 10502684
(4S,5R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 45044284
(3S,4S,5R,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 124920057
(5R,6S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5,6-diol
CID 11906037
[(1S,2R,5S)-2-[(1R,3aS,4S,5S,7aR)-4-(hydroxymethyl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-2,5-dimethylcyclohexyl]methanol
CID 158187297
3-[(3S,3aS,5aS,6R,9aS,9bR)-7-(hydroxymethyl)-3a,6-dimethyl-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propan-1-ol
CID 125036192
(3S,4S,5R,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 99566110

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,9aR,10S)-10-(hydroxymethyl)-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,10,10a,10b-decahydro-1H-cyclopenta[a]fluoren-9a-ol?
The IUPAC name of (3R,3aR,9aR,10S)-10-(hydroxymethyl)-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,10,10a,10b-decahydro-1H-cyclopenta[a]fluoren-9a-ol (CID 143412613) is (3R,3aR,9aR,10S)-10-(hydroxymethyl)-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,10,10a,10b-decahydro-1H-cyclopenta[a]fluoren-9a-ol.
What is the SMILES notation for (3R,3aR,9aR,10S)-10-(hydroxymethyl)-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,10,10a,10b-decahydro-1H-cyclopenta[a]fluoren-9a-ol?
The canonical SMILES for (3R,3aR,9aR,10S)-10-(hydroxymethyl)-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,10,10a,10b-decahydro-1H-cyclopenta[a]fluoren-9a-ol is CC(C)CCC[C@@H](C)[C@H]1CCC2C3C(CC[C@@]21C)C1(C)CCC=C[C@@]1(O)C3CO.
What is the InChIKey of (3R,3aR,9aR,10S)-10-(hydroxymethyl)-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,10,10a,10b-decahydro-1H-cyclopenta[a]fluoren-9a-ol?
The InChIKey is YHMXFRAKVMAOJM-UUFRDUCFSA-N. The full InChI is InChI=1S/C27H46O2/c1-18(2)9-8-10-19(3)20-11-12-21-24-22(13-16-25(20,21)4)26(5)14-6-7-15-27(26,29)23(24)17-28/h7,15,18-24,28-29H,6,8-14,16-17H2,1-5H3/t19-,20-,21?,22?,23?,24?,25-,26?,27-/m1/s1.
What are the key properties of (3R,3aR,9aR,10S)-10-(hydroxymethyl)-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,10,10a,10b-decahydro-1H-cyclopenta[a]fluoren-9a-ol?
(3R,3aR,9aR,10S)-10-(hydroxymethyl)-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,10,10a,10b-decahydro-1H-cyclopenta[a]fluoren-9a-ol has a molecular weight of 402.66 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,9aR,10S)-10-(hydroxymethyl)-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,10,10a,10b-decahydro-1H-cyclopenta[a]fluoren-9a-ol is sourced from PubChem (CID 143412613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).