(8R,9S,10R,13S,14S,17R)-17-acetyl-4-amino-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C21H31NO3 — CID 15291378

IUPAC(8R,9S,10R,13S,14S,17R)-17-acetyl-4-amino-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C(N)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H31NO3/c1-12(23)21(25)11-7-15-13-4-5-16-18(22)17(24)8-9-19(16,2)14(13)6-10-20(15,21)3/h13-15,25H,4-11,22H2,1-3H3/t13-,14+,15+,19-,20+,21+/m1/s1
InChIKeyDWOLXOAZIRMJTD-FDLPIURMSA-N
MW345.48 g/mol
LogP3.12
Rot. Bonds1

About (8R,9S,10R,13S,14S,17R)-17-acetyl-4-amino-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S,14S,17R)-17-acetyl-4-amino-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 15291378) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17R)-17-acetyl-4-amino-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17R)-17-acetyl-4-amino-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID15291378
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name(8R,9S,10R,13S,14S,17R)-17-acetyl-4-amino-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C(N)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H31NO3/c1-12(23)21(25)11-7-15-13-4-5-16-18(22)17(24)8-9-19(16,2)14(13)6-10-20(15,21)3/h13-15,25H,4-11,22H2,1-3H3/t13-,14+,15+,19-,20+,21+/m1/s1
InChIKeyDWOLXOAZIRMJTD-FDLPIURMSA-N
XLogP3.12
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (8R,9S,10R,13S,14S,17R)-17-acetyl-4-amino-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

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CID 54226140
(8R,9S,10R,13S,14S,17R)-17-acetyl-4-amino-17-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 67753110
(17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 90780453
(8S,9S,10R,13S,14S,17S)-4-amino-10,13-dimethyl-3-oxo-N,N-di(propan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 15291393
2-[(Z)-[(8S,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
CID 172916852
(8S,9S,10R,13S,14S,17S)-4-amino-10,13-dimethyl-17-(piperidine-1-carbonyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67766911
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CID 19606903
(8S,9R,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 11871384
(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 87879836
(17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 174173958
(8R,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 11872534
1-[(8R,9S,10R,13S,14S,17R)-3-(1-aminoethoxy)-17-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 70182643

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17R)-17-acetyl-4-amino-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S,14S,17R)-17-acetyl-4-amino-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 15291378) is (8R,9S,10R,13S,14S,17R)-17-acetyl-4-amino-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S,17R)-17-acetyl-4-amino-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S,17R)-17-acetyl-4-amino-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C(N)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (8R,9S,10R,13S,14S,17R)-17-acetyl-4-amino-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is DWOLXOAZIRMJTD-FDLPIURMSA-N. The full InChI is InChI=1S/C21H31NO3/c1-12(23)21(25)11-7-15-13-4-5-16-18(22)17(24)8-9-19(16,2)14(13)6-10-20(15,21)3/h13-15,25H,4-11,22H2,1-3H3/t13-,14+,15+,19-,20+,21+/m1/s1.
What are the key properties of (8R,9S,10R,13S,14S,17R)-17-acetyl-4-amino-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S,17R)-17-acetyl-4-amino-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 345.48 g/mol, XLogP of 3.12, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17R)-17-acetyl-4-amino-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 15291378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).