[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] (2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]propanoate

C24H32ClN3O5 — CID 13206297

IUPAC[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] (2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]propanoate
SMILESC[C@H](NC(=O)N(CCCl)N=O)C(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C24H32ClN3O5/c1-14(26-23(31)28(27-32)12-11-25)22(30)33-16-4-6-17-15(13-16)3-5-19-18(17)9-10-24(2)20(19)7-8-21(24)29/h4,6,13-14,18-21,29H,3,5,7-12H2,1-2H3,(H,26,31)/t14-,18+,19+,20-,21-,24-/m0/s1
InChIKeyVCHIMDQFARCAGF-RRSQKSOMSA-N
MW477.99 g/mol
LogP4.13
Rot. Bonds6

About [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] (2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]propanoate

[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] (2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]propanoate (PubChem CID 13206297) has the molecular formula C24H32ClN3O5 and a molecular weight of 477.99 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] (2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]propanoate.

Molecular Properties

Compound Name[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] (2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]propanoate
PubChem CID13206297
Molecular FormulaC24H32ClN3O5
Molecular Weight477.99 g/mol
Exact Mass477.20
IUPAC Name[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] (2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]propanoate
SMILESC[C@H](NC(=O)N(CCCl)N=O)C(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C24H32ClN3O5/c1-14(26-23(31)28(27-32)12-11-25)22(30)33-16-4-6-17-15(13-16)3-5-19-18(17)9-10-24(2)20(19)7-8-21(24)29/h4,6,13-14,18-21,29H,3,5,7-12H2,1-2H3,(H,26,31)/t14-,18+,19+,20-,21-,24-/m0/s1
InChIKeyVCHIMDQFARCAGF-RRSQKSOMSA-N
XLogP4.13
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.99
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] (2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]propanoate 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

(3R)-3-amino-4-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 58795699
bis[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybutanedioate
CID 11158006
(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 123994334
(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N-[2-(dimethylamino)ethyl]-N-methylcarbamate
CID 156742669
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate;2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 68720872
(8R,9S,13S,14S,17R)-3-(hydroxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 174381944
(8R,9S,13S,14S,17S)-3-(hydroxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 54272991
3-ethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 18519592
(8R,9S,13S,14S,17S)-3-(3-aminopropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 68803946
(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 3,4,5-triiodobenzoate
CID 21014851

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] (2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]propanoate?
The IUPAC name of [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] (2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]propanoate (CID 13206297) is [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] (2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]propanoate.
What is the SMILES notation for [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] (2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]propanoate?
The canonical SMILES for [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] (2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]propanoate is C[C@H](NC(=O)N(CCCl)N=O)C(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] (2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]propanoate?
The InChIKey is VCHIMDQFARCAGF-RRSQKSOMSA-N. The full InChI is InChI=1S/C24H32ClN3O5/c1-14(26-23(31)28(27-32)12-11-25)22(30)33-16-4-6-17-15(13-16)3-5-19-18(17)9-10-24(2)20(19)7-8-21(24)29/h4,6,13-14,18-21,29H,3,5,7-12H2,1-2H3,(H,26,31)/t14-,18+,19+,20-,21-,24-/m0/s1.
What are the key properties of [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] (2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]propanoate?
[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] (2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]propanoate has a molecular weight of 477.99 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] (2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]propanoate is sourced from PubChem (CID 13206297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).