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

C28H41N5O4 — CID 15542949

IUPAC(3S,5S,8R,9S,10S,13S,14S,17R)-17-[3-(4-azido-2-nitroanilino)propyl]-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)CCCNc1ccc(N=[N+]=[N-])cc1[N+](=O)[O-]
InChIInChI=1S/C28H41N5O4/c1-26-12-8-20(34)16-18(26)4-6-21-22(26)9-13-27(2)23(21)10-14-28(27,35)11-3-15-30-24-7-5-19(31-32-29)17-25(24)33(36)37/h5,7,17-18,20-23,30,34-35H,3-4,6,8-16H2,1-2H3/t18-,20-,21+,22-,23-,26-,27-,28-/m0/s1
InChIKeyNQIPPSBINURGIH-RFBYSTSFSA-N
MW511.67 g/mol
LogP6.86
Rot. Bonds7

About (3S,5S,8R,9S,10S,13S,14S,17R)-17-[3-(4-azido-2-nitroanilino)propyl]-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,17R)-17-[3-(4-azido-2-nitroanilino)propyl]-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 15542949) has the molecular formula C28H41N5O4 and a molecular weight of 511.67 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13S,14S,17R)-17-[3-(4-azido-2-nitroanilino)propyl]-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,17R)-17-[3-(4-azido-2-nitroanilino)propyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID15542949
Molecular FormulaC28H41N5O4
Molecular Weight511.67 g/mol
Exact Mass511.32
IUPAC Name(3S,5S,8R,9S,10S,13S,14S,17R)-17-[3-(4-azido-2-nitroanilino)propyl]-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)CCCNc1ccc(N=[N+]=[N-])cc1[N+](=O)[O-]
InChIInChI=1S/C28H41N5O4/c1-26-12-8-20(34)16-18(26)4-6-21-22(26)9-13-27(2)23(21)10-14-28(27,35)11-3-15-30-24-7-5-19(31-32-29)17-25(24)33(36)37/h5,7,17-18,20-23,30,34-35H,3-4,6,8-16H2,1-2H3/t18-,20-,21+,22-,23-,26-,27-,28-/m0/s1
InChIKeyNQIPPSBINURGIH-RFBYSTSFSA-N
XLogP6.86
TPSA144.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,5S,8R,9S,10S,13S,14S,17R)-17-[3-(4-azido-2-nitroanilino)propyl]-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

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10S,13S,14S,17R)-17-[3-(4-azido-2-nitroanilino)propyl]-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,17R)-17-[3-(4-azido-2-nitroanilino)propyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol (CID 15542949) is (3S,5S,8R,9S,10S,13S,14S,17R)-17-[3-(4-azido-2-nitroanilino)propyl]-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,17R)-17-[3-(4-azido-2-nitroanilino)propyl]-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,17R)-17-[3-(4-azido-2-nitroanilino)propyl]-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)CCCNc1ccc(N=[N+]=[N-])cc1[N+](=O)[O-].
What is the InChIKey of (3S,5S,8R,9S,10S,13S,14S,17R)-17-[3-(4-azido-2-nitroanilino)propyl]-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 NQIPPSBINURGIH-RFBYSTSFSA-N. The full InChI is InChI=1S/C28H41N5O4/c1-26-12-8-20(34)16-18(26)4-6-21-22(26)9-13-27(2)23(21)10-14-28(27,35)11-3-15-30-24-7-5-19(31-32-29)17-25(24)33(36)37/h5,7,17-18,20-23,30,34-35H,3-4,6,8-16H2,1-2H3/t18-,20-,21+,22-,23-,26-,27-,28-/m0/s1.
What are the key properties of (3S,5S,8R,9S,10S,13S,14S,17R)-17-[3-(4-azido-2-nitroanilino)propyl]-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,17R)-17-[3-(4-azido-2-nitroanilino)propyl]-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 511.67 g/mol, XLogP of 6.86, 7 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,17R)-17-[3-(4-azido-2-nitroanilino)propyl]-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 15542949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).