[(10R,13S,17S)-17-ethyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-propan-2-ylcarbamate

C25H37NO3 — CID 68718098

IUPAC[(10R,13S,17S)-17-ethyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-propan-2-ylcarbamate
SMILESCC[C@]1(OC(=O)NC(C)C)CCC2C3CCC4=CC(=O)C=C[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C25H37NO3/c1-6-25(29-22(28)26-16(2)3)14-11-21-19-8-7-17-15-18(27)9-12-23(17,4)20(19)10-13-24(21,25)5/h9,12,15-16,19-21H,6-8,10-11,13-14H2,1-5H3,(H,26,28)/t19?,20?,21?,23-,24-,25-/m0/s1
InChIKeyHKRPHFJKSZFMRW-DWSVNQEMSA-N
MW399.58 g/mol
LogP5.58
Rot. Bonds3

About [(10R,13S,17S)-17-ethyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-propan-2-ylcarbamate

[(10R,13S,17S)-17-ethyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-propan-2-ylcarbamate (PubChem CID 68718098) has the molecular formula C25H37NO3 and a molecular weight of 399.58 g/mol. Its IUPAC name is [(10R,13S,17S)-17-ethyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(10R,13S,17S)-17-ethyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-propan-2-ylcarbamate
PubChem CID68718098
Molecular FormulaC25H37NO3
Molecular Weight399.58 g/mol
Exact Mass399.28
IUPAC Name[(10R,13S,17S)-17-ethyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-propan-2-ylcarbamate
SMILESCC[C@]1(OC(=O)NC(C)C)CCC2C3CCC4=CC(=O)C=C[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C25H37NO3/c1-6-25(29-22(28)26-16(2)3)14-11-21-19-8-7-17-15-18(27)9-12-23(17,4)20(19)10-13-24(21,25)5/h9,12,15-16,19-21H,6-8,10-11,13-14H2,1-5H3,(H,26,28)/t19?,20?,21?,23-,24-,25-/m0/s1
InChIKeyHKRPHFJKSZFMRW-DWSVNQEMSA-N
XLogP5.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(10R,13S,17S)-17-ethyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-propan-2-ylcarbamate with MolForge

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Related Compounds

[(10R,13S,17S)-17-ethyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-pentylcarbamate
CID 68718237
[(10R,13S,17S)-17-ethyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-prop-2-enylcarbamate
CID 68733014
[(8R,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 141374104
but-1-ene;ethane;10,13,17,17-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 164574355
[(8R,9S,10R,13S,14S,17S)-17-(2-bromoacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 88694557
[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] formate
CID 57010007
(8'S,10'S,13'R)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one
CID 164643719
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 12019719
2,2-dihydroxy-2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 70386478
[2-[2-[(8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium
CID 11871647
(8R,9R,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 124899356
(10R,13S,17R)-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 10179354

Frequently Asked Questions

What is the IUPAC name of [(10R,13S,17S)-17-ethyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-propan-2-ylcarbamate?
The IUPAC name of [(10R,13S,17S)-17-ethyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-propan-2-ylcarbamate (CID 68718098) is [(10R,13S,17S)-17-ethyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(10R,13S,17S)-17-ethyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-propan-2-ylcarbamate?
The canonical SMILES for [(10R,13S,17S)-17-ethyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-propan-2-ylcarbamate is CC[C@]1(OC(=O)NC(C)C)CCC2C3CCC4=CC(=O)C=C[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of [(10R,13S,17S)-17-ethyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-propan-2-ylcarbamate?
The InChIKey is HKRPHFJKSZFMRW-DWSVNQEMSA-N. The full InChI is InChI=1S/C25H37NO3/c1-6-25(29-22(28)26-16(2)3)14-11-21-19-8-7-17-15-18(27)9-12-23(17,4)20(19)10-13-24(21,25)5/h9,12,15-16,19-21H,6-8,10-11,13-14H2,1-5H3,(H,26,28)/t19?,20?,21?,23-,24-,25-/m0/s1.
What are the key properties of [(10R,13S,17S)-17-ethyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-propan-2-ylcarbamate?
[(10R,13S,17S)-17-ethyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-propan-2-ylcarbamate has a molecular weight of 399.58 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(10R,13S,17S)-17-ethyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-propan-2-ylcarbamate is sourced from PubChem (CID 68718098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).