(2-ethyl-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate

C25H35NO5 — CID 168918226

IUPAC(2-ethyl-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate
SMILESCCc1cc2c(cc1OC(=O)NC(C)(CO)CO)CCC1C2CCC2(C)C(=O)CCC12
InChIInChI=1S/C25H35NO5/c1-4-15-11-19-16(12-21(15)31-23(30)26-24(2,13-27)14-28)5-6-18-17(19)9-10-25(3)20(18)7-8-22(25)29/h11-12,17-18,20,27-28H,4-10,13-14H2,1-3H3,(H,26,30)
InChIKeyMAZYVFBLMWWEJQ-UHFFFAOYSA-N
MW429.56 g/mol
LogP3.51
Rot. Bonds5

About (2-ethyl-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate

(2-ethyl-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate (PubChem CID 168918226) has the molecular formula C25H35NO5 and a molecular weight of 429.56 g/mol. Its IUPAC name is (2-ethyl-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate.

Molecular Properties

Compound Name(2-ethyl-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate
PubChem CID168918226
Molecular FormulaC25H35NO5
Molecular Weight429.56 g/mol
Exact Mass429.25
IUPAC Name(2-ethyl-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate
SMILESCCc1cc2c(cc1OC(=O)NC(C)(CO)CO)CCC1C2CCC2(C)C(=O)CCC12
InChIInChI=1S/C25H35NO5/c1-4-15-11-19-16(12-21(15)31-23(30)26-24(2,13-27)14-28)5-6-18-17(19)9-10-25(3)20(18)7-8-22(25)29/h11-12,17-18,20,27-28H,4-10,13-14H2,1-3H3,(H,26,30)
InChIKeyMAZYVFBLMWWEJQ-UHFFFAOYSA-N
XLogP3.51
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(8R,9S,13S,14S)-3-methoxy-13-methyl-2-(3-oxopentyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 90937716
(13S,17S)-2-ethyl-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol;(13S)-2-ethyl-3-(methoxymethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 158125031
(8R,9S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 138394878
CID 168918152
CID 168918152
(8S,9R,13S,14S)-3-methoxy-2,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 124837092
ethyl [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 6949894
(2,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) benzoate
CID 571429
[(13S)-2-ethoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
CID 16754550
(8R,9S,13S,14S)-2-hydroxy-13-methyl-3-(trideuteriomethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 169441591
CID 168917723
CID 168917723
(8R,9S,13S,14S)-2-ethoxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 10787419
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;propanoic acid
CID 70249136

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate?
The IUPAC name of (2-ethyl-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate (CID 168918226) is (2-ethyl-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate.
What is the SMILES notation for (2-ethyl-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate?
The canonical SMILES for (2-ethyl-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate is CCc1cc2c(cc1OC(=O)NC(C)(CO)CO)CCC1C2CCC2(C)C(=O)CCC12.
What is the InChIKey of (2-ethyl-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate?
The InChIKey is MAZYVFBLMWWEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO5/c1-4-15-11-19-16(12-21(15)31-23(30)26-24(2,13-27)14-28)5-6-18-17(19)9-10-25(3)20(18)7-8-22(25)29/h11-12,17-18,20,27-28H,4-10,13-14H2,1-3H3,(H,26,30).
What are the key properties of (2-ethyl-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate?
(2-ethyl-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate has a molecular weight of 429.56 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate is sourced from PubChem (CID 168918226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).