(4aR,4bS,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-one

C18H30O2 — CID 135009606

IUPAC(4aR,4bS,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-one
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CCCC(=O)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C18H30O2/c1-16(2)12-8-10-18(4)13(6-5-7-15(18)20)17(12,3)11-9-14(16)19/h12-14,19H,5-11H2,1-4H3/t12-,13+,14-,17-,18+/m0/s1
InChIKeyAWXQNOPJARYCRO-BKZBBRBJSA-N
MW278.44 g/mol
LogP3.96
Rot. Bonds

About (4aR,4bS,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-one

(4aR,4bS,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-one (PubChem CID 135009606) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (4aR,4bS,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-one.

Molecular Properties

Compound Name(4aR,4bS,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-one
PubChem CID135009606
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name(4aR,4bS,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-one
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CCCC(=O)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C18H30O2/c1-16(2)12-8-10-18(4)13(6-5-7-15(18)20)17(12,3)11-9-14(16)19/h12-14,19H,5-11H2,1-4H3/t12-,13+,14-,17-,18+/m0/s1
InChIKeyAWXQNOPJARYCRO-BKZBBRBJSA-N
XLogP3.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aR,4bS,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-one with MolForge

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Related Compounds

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(3S,4aR,6aS,6aS,6bS,8aR,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicene-3,9-diol
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Frequently Asked Questions

What is the IUPAC name of (4aR,4bS,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-one?
The IUPAC name of (4aR,4bS,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-one (CID 135009606) is (4aR,4bS,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-one.
What is the SMILES notation for (4aR,4bS,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-one?
The canonical SMILES for (4aR,4bS,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-one is CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CCCC(=O)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (4aR,4bS,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-one?
The InChIKey is AWXQNOPJARYCRO-BKZBBRBJSA-N. The full InChI is InChI=1S/C18H30O2/c1-16(2)12-8-10-18(4)13(6-5-7-15(18)20)17(12,3)11-9-14(16)19/h12-14,19H,5-11H2,1-4H3/t12-,13+,14-,17-,18+/m0/s1.
What are the key properties of (4aR,4bS,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-one?
(4aR,4bS,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-one has a molecular weight of 278.44 g/mol, XLogP of 3.96, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bS,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-one is sourced from PubChem (CID 135009606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).