(2R,4aS,4bS,7S,8aR,10aR)-2-[1-(furan-3-yl)propyl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one

C23H34O3 — CID 67574251

IUPAC(2R,4aS,4bS,7S,8aR,10aR)-2-[1-(furan-3-yl)propyl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one
SMILESCCC(c1ccoc1)[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)C1=O
InChIInChI=1S/C23H34O3/c1-4-19(15-9-12-26-14-15)23(3)11-8-20-18(21(23)25)6-5-16-13-17(24)7-10-22(16,20)2/h9,12,14,16-20,24H,4-8,10-11,13H2,1-3H3/t16-,17+,18-,19?,20+,22+,23-/m1/s1
InChIKeyHGILJSZUUBYCCN-KHFCXAIZSA-N
MW358.52 g/mol
LogP5.34
Rot. Bonds3

About (2R,4aS,4bS,7S,8aR,10aR)-2-[1-(furan-3-yl)propyl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one

(2R,4aS,4bS,7S,8aR,10aR)-2-[1-(furan-3-yl)propyl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one (PubChem CID 67574251) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is (2R,4aS,4bS,7S,8aR,10aR)-2-[1-(furan-3-yl)propyl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one.

Molecular Properties

Compound Name(2R,4aS,4bS,7S,8aR,10aR)-2-[1-(furan-3-yl)propyl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one
PubChem CID67574251
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name(2R,4aS,4bS,7S,8aR,10aR)-2-[1-(furan-3-yl)propyl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one
SMILESCCC(c1ccoc1)[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)C1=O
InChIInChI=1S/C23H34O3/c1-4-19(15-9-12-26-14-15)23(3)11-8-20-18(21(23)25)6-5-16-13-17(24)7-10-22(16,20)2/h9,12,14,16-20,24H,4-8,10-11,13H2,1-3H3/t16-,17+,18-,19?,20+,22+,23-/m1/s1
InChIKeyHGILJSZUUBYCCN-KHFCXAIZSA-N
XLogP5.34
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,4aS,4bS,7S,8aR,10aR)-2-[1-(furan-3-yl)propyl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one with MolForge

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Related Compounds

(2R,4aS,4bS,7S,8aR,10aR)-2-[(1E,3R)-1-(2-aminoethoxyimino)pentan-3-yl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one
CID 15383577
(2R,4aS,4bS,10aR)-2-[1-[2-(dimethylamino)ethoxyimino]pentan-3-yl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one
CID 91587321
(3S,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70045955
(2R,4aS,4bS,7S,8aR,10aR)-2-[(2S,4E)-4-(2-aminoethoxyimino)butan-2-yl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one
CID 11825031
(3R,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 70076373
3-[(1R)-1-[(1S,2R,4aS,4bS,7S,8aR,10aR)-1,7-dihydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]propyl]-2H-furan-5-one
CID 67574839
(2R,4aR,4bS,7R,8aR,10aS)-7-hydroxy-2,4b-dimethyl-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-one
CID 125028542
5-[(3R,5R,8R,9S,10S,13R,16R,17S)-3,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 171119420
(3S,5R,8R,9S,10S,13R,14S,17R)-17-(furan-3-yl)-14-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 70043619
(3R,10S,13S,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 53481634
1-[(5S,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 102093799
3-[(3S,5R,8R,9S,10S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 7091888

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,4bS,7S,8aR,10aR)-2-[1-(furan-3-yl)propyl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one?
The IUPAC name of (2R,4aS,4bS,7S,8aR,10aR)-2-[1-(furan-3-yl)propyl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one (CID 67574251) is (2R,4aS,4bS,7S,8aR,10aR)-2-[1-(furan-3-yl)propyl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one.
What is the SMILES notation for (2R,4aS,4bS,7S,8aR,10aR)-2-[1-(furan-3-yl)propyl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one?
The canonical SMILES for (2R,4aS,4bS,7S,8aR,10aR)-2-[1-(furan-3-yl)propyl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one is CCC(c1ccoc1)[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)C1=O.
What is the InChIKey of (2R,4aS,4bS,7S,8aR,10aR)-2-[1-(furan-3-yl)propyl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one?
The InChIKey is HGILJSZUUBYCCN-KHFCXAIZSA-N. The full InChI is InChI=1S/C23H34O3/c1-4-19(15-9-12-26-14-15)23(3)11-8-20-18(21(23)25)6-5-16-13-17(24)7-10-22(16,20)2/h9,12,14,16-20,24H,4-8,10-11,13H2,1-3H3/t16-,17+,18-,19?,20+,22+,23-/m1/s1.
What are the key properties of (2R,4aS,4bS,7S,8aR,10aR)-2-[1-(furan-3-yl)propyl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one?
(2R,4aS,4bS,7S,8aR,10aR)-2-[1-(furan-3-yl)propyl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one has a molecular weight of 358.52 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,4bS,7S,8aR,10aR)-2-[1-(furan-3-yl)propyl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one is sourced from PubChem (CID 67574251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).