(2S,4bS,8R,8aR,10R)-2,10-dihydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-1,3,5,6,7,8a,9,10-octahydrophenanthren-4-one

C20H32O4 — CID 71579048

IUPAC(2S,4bS,8R,8aR,10R)-2,10-dihydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-1,3,5,6,7,8a,9,10-octahydrophenanthren-4-one
SMILESCC(C)[C@@]1(O)CC(=O)C2=C(C1)[C@H](O)C[C@H]1[C@](C)(CO)CCC[C@]21C
InChIInChI=1S/C20H32O4/c1-12(2)20(24)9-13-14(22)8-16-18(3,11-21)6-5-7-19(16,4)17(13)15(23)10-20/h12,14,16,21-22,24H,5-11H2,1-4H3/t14-,16+,18+,19+,20+/m1/s1
InChIKeyQJBRRHRRFOMXBL-KXAOQFNBSA-N
MW336.47 g/mol
LogP2.60
Rot. Bonds2

About (2S,4bS,8R,8aR,10R)-2,10-dihydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-1,3,5,6,7,8a,9,10-octahydrophenanthren-4-one

(2S,4bS,8R,8aR,10R)-2,10-dihydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-1,3,5,6,7,8a,9,10-octahydrophenanthren-4-one (PubChem CID 71579048) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (2S,4bS,8R,8aR,10R)-2,10-dihydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-1,3,5,6,7,8a,9,10-octahydrophenanthren-4-one.

Molecular Properties

Compound Name(2S,4bS,8R,8aR,10R)-2,10-dihydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-1,3,5,6,7,8a,9,10-octahydrophenanthren-4-one
PubChem CID71579048
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(2S,4bS,8R,8aR,10R)-2,10-dihydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-1,3,5,6,7,8a,9,10-octahydrophenanthren-4-one
SMILESCC(C)[C@@]1(O)CC(=O)C2=C(C1)[C@H](O)C[C@H]1[C@](C)(CO)CCC[C@]21C
InChIInChI=1S/C20H32O4/c1-12(2)20(24)9-13-14(22)8-16-18(3,11-21)6-5-7-19(16,4)17(13)15(23)10-20/h12,14,16,21-22,24H,5-11H2,1-4H3/t14-,16+,18+,19+,20+/m1/s1
InChIKeyQJBRRHRRFOMXBL-KXAOQFNBSA-N
XLogP2.60
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,4bS,8R,8aR,10R)-2,10-dihydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-1,3,5,6,7,8a,9,10-octahydrophenanthren-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4bS,8R,8aR,10R)-2,10-dihydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-1,3,5,6,7,8a,9,10-octahydrophenanthren-4-one?
The IUPAC name of (2S,4bS,8R,8aR,10R)-2,10-dihydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-1,3,5,6,7,8a,9,10-octahydrophenanthren-4-one (CID 71579048) is (2S,4bS,8R,8aR,10R)-2,10-dihydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-1,3,5,6,7,8a,9,10-octahydrophenanthren-4-one.
What is the SMILES notation for (2S,4bS,8R,8aR,10R)-2,10-dihydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-1,3,5,6,7,8a,9,10-octahydrophenanthren-4-one?
The canonical SMILES for (2S,4bS,8R,8aR,10R)-2,10-dihydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-1,3,5,6,7,8a,9,10-octahydrophenanthren-4-one is CC(C)[C@@]1(O)CC(=O)C2=C(C1)[C@H](O)C[C@H]1[C@](C)(CO)CCC[C@]21C.
What is the InChIKey of (2S,4bS,8R,8aR,10R)-2,10-dihydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-1,3,5,6,7,8a,9,10-octahydrophenanthren-4-one?
The InChIKey is QJBRRHRRFOMXBL-KXAOQFNBSA-N. The full InChI is InChI=1S/C20H32O4/c1-12(2)20(24)9-13-14(22)8-16-18(3,11-21)6-5-7-19(16,4)17(13)15(23)10-20/h12,14,16,21-22,24H,5-11H2,1-4H3/t14-,16+,18+,19+,20+/m1/s1.
What are the key properties of (2S,4bS,8R,8aR,10R)-2,10-dihydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-1,3,5,6,7,8a,9,10-octahydrophenanthren-4-one?
(2S,4bS,8R,8aR,10R)-2,10-dihydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-1,3,5,6,7,8a,9,10-octahydrophenanthren-4-one has a molecular weight of 336.47 g/mol, XLogP of 2.60, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4bS,8R,8aR,10R)-2,10-dihydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-1,3,5,6,7,8a,9,10-octahydrophenanthren-4-one is sourced from PubChem (CID 71579048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).