(3R,3aR,5aR,5bS,8S,9aR,10R,10aR,10bR)-8,10a-dihydroxy-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,8,9,9a,10,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde

C27H46O3 — CID 72696113

IUPAC(3R,3aR,5aR,5bS,8S,9aR,10R,10aR,10bR)-8,10a-dihydroxy-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,8,9,9a,10,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)C[C@@H]3[C@@H](C=O)[C@]12O
InChIInChI=1S/C27H46O3/c1-17(2)7-6-8-18(3)20-9-10-23-25(20,4)14-12-24-26(5)13-11-19(29)15-21(26)22(16-28)27(23,24)30/h16-24,29-30H,6-15H2,1-5H3/t18-,19+,20-,21-,22-,23-,24-,25-,26+,27-/m1/s1
InChIKeyXZVFKHAABZAWQF-MQZNPFGKSA-N
MW418.66 g/mol
LogP5.62
Rot. Bonds6

About (3R,3aR,5aR,5bS,8S,9aR,10R,10aR,10bR)-8,10a-dihydroxy-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,8,9,9a,10,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde

(3R,3aR,5aR,5bS,8S,9aR,10R,10aR,10bR)-8,10a-dihydroxy-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,8,9,9a,10,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde (PubChem CID 72696113) has the molecular formula C27H46O3 and a molecular weight of 418.66 g/mol. Its IUPAC name is (3R,3aR,5aR,5bS,8S,9aR,10R,10aR,10bR)-8,10a-dihydroxy-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,8,9,9a,10,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde.

Molecular Properties

Compound Name(3R,3aR,5aR,5bS,8S,9aR,10R,10aR,10bR)-8,10a-dihydroxy-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,8,9,9a,10,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde
PubChem CID72696113
Molecular FormulaC27H46O3
Molecular Weight418.66 g/mol
Exact Mass418.34
IUPAC Name(3R,3aR,5aR,5bS,8S,9aR,10R,10aR,10bR)-8,10a-dihydroxy-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,8,9,9a,10,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)C[C@@H]3[C@@H](C=O)[C@]12O
InChIInChI=1S/C27H46O3/c1-17(2)7-6-8-18(3)20-9-10-23-25(20,4)14-12-24-26(5)13-11-19(29)15-21(26)22(16-28)27(23,24)30/h16-24,29-30H,6-15H2,1-5H3/t18-,19+,20-,21-,22-,23-,24-,25-,26+,27-/m1/s1
InChIKeyXZVFKHAABZAWQF-MQZNPFGKSA-N
XLogP5.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.66
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,3aR,5aR,5bS,8S,9aR,10R,10aR,10bR)-8,10a-dihydroxy-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,8,9,9a,10,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde with MolForge

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Related Compounds

(5R,7S,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,8-diol
CID 125031526
(1R,3R,5R,7S,10S,11R,14R,15R,18R)-10,14-dimethyl-15-[(2R)-6-methylheptan-2-yl]-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-ol
CID 129011073
3-(5,6-dimethylheptan-2-yl)-8,10a-dihydroxy-3a,5b-dimethyl-9-methylidene-1,2,3,4,5,5a,6,7,8,9a,10,10b-dodecahydrocyclopenta[a]fluorene-10-carbaldehyde
CID 162885820
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-sulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 126732621
(3S,8S,9S,10R,13R,14S,17R)-6,7,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 141148812
(3S,5S,8R,9S,10S,13R,14S,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-3-ol
CID 162919370
(5S,8R,9S,10S,13R,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-3-ol
CID 70575638
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-3-ol
CID 70792447
(3R,5S)-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-3-ol
CID 45044206
10,14-dimethyl-15-(6-methylheptan-2-yl)-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-7-ol
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7a-methyl-1-(6-methylheptan-2-yl)-1,2,3,3a,4,5,6,7-octahydroindene-4-carbaldehyde
CID 174274223
(3S,5S,8R,9R,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 11881059

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,5aR,5bS,8S,9aR,10R,10aR,10bR)-8,10a-dihydroxy-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,8,9,9a,10,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde?
The IUPAC name of (3R,3aR,5aR,5bS,8S,9aR,10R,10aR,10bR)-8,10a-dihydroxy-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,8,9,9a,10,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde (CID 72696113) is (3R,3aR,5aR,5bS,8S,9aR,10R,10aR,10bR)-8,10a-dihydroxy-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,8,9,9a,10,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde.
What is the SMILES notation for (3R,3aR,5aR,5bS,8S,9aR,10R,10aR,10bR)-8,10a-dihydroxy-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,8,9,9a,10,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde?
The canonical SMILES for (3R,3aR,5aR,5bS,8S,9aR,10R,10aR,10bR)-8,10a-dihydroxy-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,8,9,9a,10,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde is CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)C[C@@H]3[C@@H](C=O)[C@]12O.
What is the InChIKey of (3R,3aR,5aR,5bS,8S,9aR,10R,10aR,10bR)-8,10a-dihydroxy-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,8,9,9a,10,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde?
The InChIKey is XZVFKHAABZAWQF-MQZNPFGKSA-N. The full InChI is InChI=1S/C27H46O3/c1-17(2)7-6-8-18(3)20-9-10-23-25(20,4)14-12-24-26(5)13-11-19(29)15-21(26)22(16-28)27(23,24)30/h16-24,29-30H,6-15H2,1-5H3/t18-,19+,20-,21-,22-,23-,24-,25-,26+,27-/m1/s1.
What are the key properties of (3R,3aR,5aR,5bS,8S,9aR,10R,10aR,10bR)-8,10a-dihydroxy-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,8,9,9a,10,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde?
(3R,3aR,5aR,5bS,8S,9aR,10R,10aR,10bR)-8,10a-dihydroxy-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,8,9,9a,10,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde has a molecular weight of 418.66 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,5aR,5bS,8S,9aR,10R,10aR,10bR)-8,10a-dihydroxy-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,8,9,9a,10,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde is sourced from PubChem (CID 72696113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).