(8R,9S,14S,17R)-13-ethyl-17-hydroxy-17-propa-1,2-dienyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

C22H30O2 — CID 22794972

IUPAC(8R,9S,14S,17R)-13-ethyl-17-hydroxy-17-propa-1,2-dienyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC=C=C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CCC21CC
InChIInChI=1S/C22H30O2/c1-3-11-22(24)13-10-20-19-7-5-15-14-16(23)6-8-17(15)18(19)9-12-21(20,22)4-2/h11,18-20,24H,1,4-10,12-14H2,2H3/t18-,19-,20+,21?,22+/m1/s1
InChIKeyUSSVARJROXXPKT-QIKJAYGVSA-N
MW326.48 g/mol
LogP4.73
Rot. Bonds2

About (8R,9S,14S,17R)-13-ethyl-17-hydroxy-17-propa-1,2-dienyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

(8R,9S,14S,17R)-13-ethyl-17-hydroxy-17-propa-1,2-dienyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 22794972) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is (8R,9S,14S,17R)-13-ethyl-17-hydroxy-17-propa-1,2-dienyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,14S,17R)-13-ethyl-17-hydroxy-17-propa-1,2-dienyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID22794972
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name(8R,9S,14S,17R)-13-ethyl-17-hydroxy-17-propa-1,2-dienyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC=C=C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CCC21CC
InChIInChI=1S/C22H30O2/c1-3-11-22(24)13-10-20-19-7-5-15-14-16(23)6-8-17(15)18(19)9-12-21(20,22)4-2/h11,18-20,24H,1,4-10,12-14H2,2H3/t18-,19-,20+,21?,22+/m1/s1
InChIKeyUSSVARJROXXPKT-QIKJAYGVSA-N
XLogP4.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(8R,9S,10R,14S,17R)-13-ethyl-17-hydroxy-17-propa-1,2-dienyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22794963
(8R,9S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22852840
(8S,9R,13S,14R,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7061271
(8R,9S,13S,14S,17S)-17-buta-1,3-diynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 23617636
17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 623676
(8R,9S,13S,14S)-17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57180602
(4bS,8aR)-7-acetyl-7,8-diethyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
CID 22791518
(17Z)-17-ethylidene-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 20660655
(8S,9S,13S,14S,17R)-13-ethyl-17-ethynyl-3-methoxy-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 165344271
(8S,9S,13S,14S,17S)-17-(1-hydroxyethyl)-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 67788194
(8R,9S,10R,14S,17R)-17-propa-1,2-dienyl-13-propyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 22794964
(10R,13S,17R)-13-ethyl-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59617862

Frequently Asked Questions

What is the IUPAC name of (8R,9S,14S,17R)-13-ethyl-17-hydroxy-17-propa-1,2-dienyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,14S,17R)-13-ethyl-17-hydroxy-17-propa-1,2-dienyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (CID 22794972) is (8R,9S,14S,17R)-13-ethyl-17-hydroxy-17-propa-1,2-dienyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,14S,17R)-13-ethyl-17-hydroxy-17-propa-1,2-dienyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,14S,17R)-13-ethyl-17-hydroxy-17-propa-1,2-dienyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is C=C=C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CCC21CC.
What is the InChIKey of (8R,9S,14S,17R)-13-ethyl-17-hydroxy-17-propa-1,2-dienyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is USSVARJROXXPKT-QIKJAYGVSA-N. The full InChI is InChI=1S/C22H30O2/c1-3-11-22(24)13-10-20-19-7-5-15-14-16(23)6-8-17(15)18(19)9-12-21(20,22)4-2/h11,18-20,24H,1,4-10,12-14H2,2H3/t18-,19-,20+,21?,22+/m1/s1.
What are the key properties of (8R,9S,14S,17R)-13-ethyl-17-hydroxy-17-propa-1,2-dienyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,14S,17R)-13-ethyl-17-hydroxy-17-propa-1,2-dienyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 326.48 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,14S,17R)-13-ethyl-17-hydroxy-17-propa-1,2-dienyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 22794972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).