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

C20H32O4 — CID 122182588

IUPAC(1S,2R,4aR,4bS,7R,10aS)-2,7-dihydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one
SMILESCC(C)[C@@]1(O)C=C2C(=O)C[C@@H]3[C@@](C)(CO)[C@H](O)CC[C@@]3(C)[C@@H]2CC1
InChIInChI=1S/C20H32O4/c1-12(2)20(24)8-5-14-13(10-20)15(22)9-16-18(14,3)7-6-17(23)19(16,4)11-21/h10,12,14,16-17,21,23-24H,5-9,11H2,1-4H3/t14-,16+,17-,18+,19-,20+/m1/s1
InChIKeyTVHWXCUVXSEILO-UFGPKIGGSA-N
MW336.47 g/mol
LogP2.46
Rot. Bonds2

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

(1S,2R,4aR,4bS,7R,10aS)-2,7-dihydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one (PubChem CID 122182588) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (1S,2R,4aR,4bS,7R,10aS)-2,7-dihydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one.

Molecular Properties

Compound Name(1S,2R,4aR,4bS,7R,10aS)-2,7-dihydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one
PubChem CID122182588
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(1S,2R,4aR,4bS,7R,10aS)-2,7-dihydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one
SMILESCC(C)[C@@]1(O)C=C2C(=O)C[C@@H]3[C@@](C)(CO)[C@H](O)CC[C@@]3(C)[C@@H]2CC1
InChIInChI=1S/C20H32O4/c1-12(2)20(24)8-5-14-13(10-20)15(22)9-16-18(14,3)7-6-17(23)19(16,4)11-21/h10,12,14,16-17,21,23-24H,5-9,11H2,1-4H3/t14-,16+,17-,18+,19-,20+/m1/s1
InChIKeyTVHWXCUVXSEILO-UFGPKIGGSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aR,4bS,7R,10aS)-2,7-dihydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one?
The IUPAC name of (1S,2R,4aR,4bS,7R,10aS)-2,7-dihydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one (CID 122182588) is (1S,2R,4aR,4bS,7R,10aS)-2,7-dihydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one.
What is the SMILES notation for (1S,2R,4aR,4bS,7R,10aS)-2,7-dihydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one?
The canonical SMILES for (1S,2R,4aR,4bS,7R,10aS)-2,7-dihydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one is CC(C)[C@@]1(O)C=C2C(=O)C[C@@H]3[C@@](C)(CO)[C@H](O)CC[C@@]3(C)[C@@H]2CC1.
What is the InChIKey of (1S,2R,4aR,4bS,7R,10aS)-2,7-dihydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one?
The InChIKey is TVHWXCUVXSEILO-UFGPKIGGSA-N. The full InChI is InChI=1S/C20H32O4/c1-12(2)20(24)8-5-14-13(10-20)15(22)9-16-18(14,3)7-6-17(23)19(16,4)11-21/h10,12,14,16-17,21,23-24H,5-9,11H2,1-4H3/t14-,16+,17-,18+,19-,20+/m1/s1.
What are the key properties of (1S,2R,4aR,4bS,7R,10aS)-2,7-dihydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one?
(1S,2R,4aR,4bS,7R,10aS)-2,7-dihydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one has a molecular weight of 336.47 g/mol, XLogP of 2.46, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4aR,4bS,7R,10aS)-2,7-dihydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one is sourced from PubChem (CID 122182588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).