(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(4-azido-2-nitroanilino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol

C26H37N5O4 — CID 15542943

IUPAC(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(4-azido-2-nitroanilino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CNc1ccc(N=[N+]=[N-])cc1[N+](=O)[O-]
InChIInChI=1S/C26H37N5O4/c1-24-10-7-18(32)13-16(24)3-5-19-20(24)8-11-25(2)21(19)9-12-26(25,33)15-28-22-6-4-17(29-30-27)14-23(22)31(34)35/h4,6,14,16,18-21,28,32-33H,3,5,7-13,15H2,1-2H3/t16-,18-,19+,20-,21-,24-,25-,26+/m0/s1
InChIKeyWPMIPZMCQWTGFN-JARVRMODSA-N
MW483.61 g/mol
LogP6.08
Rot. Bonds5

About (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(4-azido-2-nitroanilino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol

(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(4-azido-2-nitroanilino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 15542943) has the molecular formula C26H37N5O4 and a molecular weight of 483.61 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(4-azido-2-nitroanilino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(4-azido-2-nitroanilino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID15542943
Molecular FormulaC26H37N5O4
Molecular Weight483.61 g/mol
Exact Mass483.28
IUPAC Name(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(4-azido-2-nitroanilino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CNc1ccc(N=[N+]=[N-])cc1[N+](=O)[O-]
InChIInChI=1S/C26H37N5O4/c1-24-10-7-18(32)13-16(24)3-5-19-20(24)8-11-25(2)21(19)9-12-26(25,33)15-28-22-6-4-17(29-30-27)14-23(22)31(34)35/h4,6,14,16,18-21,28,32-33H,3,5,7-13,15H2,1-2H3/t16-,18-,19+,20-,21-,24-,25-,26+/m0/s1
InChIKeyWPMIPZMCQWTGFN-JARVRMODSA-N
XLogP6.08
TPSA144.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(4-azido-2-nitroanilino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(4-azido-2-nitroanilino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(4-azido-2-nitroanilino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol (CID 15542943) is (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(4-azido-2-nitroanilino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(4-azido-2-nitroanilino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(4-azido-2-nitroanilino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CNc1ccc(N=[N+]=[N-])cc1[N+](=O)[O-].
What is the InChIKey of (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(4-azido-2-nitroanilino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is WPMIPZMCQWTGFN-JARVRMODSA-N. The full InChI is InChI=1S/C26H37N5O4/c1-24-10-7-18(32)13-16(24)3-5-19-20(24)8-11-25(2)21(19)9-12-26(25,33)15-28-22-6-4-17(29-30-27)14-23(22)31(34)35/h4,6,14,16,18-21,28,32-33H,3,5,7-13,15H2,1-2H3/t16-,18-,19+,20-,21-,24-,25-,26+/m0/s1.
What are the key properties of (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(4-azido-2-nitroanilino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol?
(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(4-azido-2-nitroanilino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 483.61 g/mol, XLogP of 6.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(4-azido-2-nitroanilino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 15542943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).