[2-(benzylamino)-2-oxoethyl] [(9S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate

C34H40N2O4 — CID 144987360

IUPAC[2-(benzylamino)-2-oxoethyl] [(9S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
SMILESCC12CC[C@H]3C(CC=C4CC(OC(=O)OCC(=O)NCc5ccccc5)CCC43C)C1CC=C2c1cccnc1
InChIInChI=1S/C34H40N2O4/c1-33-16-14-26(40-32(38)39-22-31(37)36-20-23-7-4-3-5-8-23)19-25(33)10-11-27-29-13-12-28(24-9-6-18-35-21-24)34(29,2)17-15-30(27)33/h3-10,12,18,21,26-27,29-30H,11,13-17,19-20,22H2,1-2H3,(H,36,37)/t26?,27?,29?,30-,33?,34?/m0/s1
InChIKeyAJJXWCRGUNXIJC-KUUSLQTMSA-N
MW540.70 g/mol
LogP6.88
Rot. Bonds6

About [2-(benzylamino)-2-oxoethyl] [(9S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate

[2-(benzylamino)-2-oxoethyl] [(9S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate (PubChem CID 144987360) has the molecular formula C34H40N2O4 and a molecular weight of 540.70 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] [(9S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] [(9S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
PubChem CID144987360
Molecular FormulaC34H40N2O4
Molecular Weight540.70 g/mol
Exact Mass540.30
IUPAC Name[2-(benzylamino)-2-oxoethyl] [(9S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
SMILESCC12CC[C@H]3C(CC=C4CC(OC(=O)OCC(=O)NCc5ccccc5)CCC43C)C1CC=C2c1cccnc1
InChIInChI=1S/C34H40N2O4/c1-33-16-14-26(40-32(38)39-22-31(37)36-20-23-7-4-3-5-8-23)19-25(33)10-11-27-29-13-12-28(24-9-6-18-35-21-24)34(29,2)17-15-30(27)33/h3-10,12,18,21,26-27,29-30H,11,13-17,19-20,22H2,1-2H3,(H,36,37)/t26?,27?,29?,30-,33?,34?/m0/s1
InChIKeyAJJXWCRGUNXIJC-KUUSLQTMSA-N
XLogP6.88
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(benzylamino)-2-oxoethyl] [(9S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzoic acid;[(10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate
CID 86293610
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-ethoxyethyl carbonate
CID 174790043
[(10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate sulfate
CID 86293617
(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) 2-aminoacetate
CID 118523815
[(10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate phosphate
CID 86293991
[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
CID 144878648
(2,2-dimethyl-1,3-dioxan-5-yl)methyl [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 174790141
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-amino-3-sulfanylpropanoate
CID 118523852
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,4-diamino-4-oxobutanoate
CID 76902935
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-diethylcarbamate
CID 76902363
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate
CID 118523770
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-2-amino-3-methylpentanoate
CID 76902745

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] [(9S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] [(9S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate (CID 144987360) is [2-(benzylamino)-2-oxoethyl] [(9S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] [(9S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] [(9S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate is CC12CC[C@H]3C(CC=C4CC(OC(=O)OCC(=O)NCc5ccccc5)CCC43C)C1CC=C2c1cccnc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] [(9S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate?
The InChIKey is AJJXWCRGUNXIJC-KUUSLQTMSA-N. The full InChI is InChI=1S/C34H40N2O4/c1-33-16-14-26(40-32(38)39-22-31(37)36-20-23-7-4-3-5-8-23)19-25(33)10-11-27-29-13-12-28(24-9-6-18-35-21-24)34(29,2)17-15-30(27)33/h3-10,12,18,21,26-27,29-30H,11,13-17,19-20,22H2,1-2H3,(H,36,37)/t26?,27?,29?,30-,33?,34?/m0/s1.
What are the key properties of [2-(benzylamino)-2-oxoethyl] [(9S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate?
[2-(benzylamino)-2-oxoethyl] [(9S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate has a molecular weight of 540.70 g/mol, XLogP of 6.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] [(9S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate is sourced from PubChem (CID 144987360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).