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

C27H39N5O4 — CID 15542946

IUPAC(3S,5S,8R,9S,10S,13S,14S,17R)-17-[2-(4-azido-2-nitroanilino)ethyl]-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)CCNc1ccc(N=[N+]=[N-])cc1[N+](=O)[O-]
InChIInChI=1S/C27H39N5O4/c1-25-10-7-19(33)15-17(25)3-5-20-21(25)8-11-26(2)22(20)9-12-27(26,34)13-14-29-23-6-4-18(30-31-28)16-24(23)32(35)36/h4,6,16-17,19-22,29,33-34H,3,5,7-15H2,1-2H3/t17-,19-,20+,21-,22-,25-,26-,27+/m0/s1
InChIKeySCKZTOWNBIJWRR-QPTWJCHDSA-N
MW497.64 g/mol
LogP6.47
Rot. Bonds6

About (3S,5S,8R,9S,10S,13S,14S,17R)-17-[2-(4-azido-2-nitroanilino)ethyl]-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-[2-(4-azido-2-nitroanilino)ethyl]-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 15542946) has the molecular formula C27H39N5O4 and a molecular weight of 497.64 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13S,14S,17R)-17-[2-(4-azido-2-nitroanilino)ethyl]-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-[2-(4-azido-2-nitroanilino)ethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID15542946
Molecular FormulaC27H39N5O4
Molecular Weight497.64 g/mol
Exact Mass497.30
IUPAC Name(3S,5S,8R,9S,10S,13S,14S,17R)-17-[2-(4-azido-2-nitroanilino)ethyl]-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)CCNc1ccc(N=[N+]=[N-])cc1[N+](=O)[O-]
InChIInChI=1S/C27H39N5O4/c1-25-10-7-19(33)15-17(25)3-5-20-21(25)8-11-26(2)22(20)9-12-27(26,34)13-14-29-23-6-4-18(30-31-28)16-24(23)32(35)36/h4,6,16-17,19-22,29,33-34H,3,5,7-15H2,1-2H3/t17-,19-,20+,21-,22-,25-,26-,27+/m0/s1
InChIKeySCKZTOWNBIJWRR-QPTWJCHDSA-N
XLogP6.47
TPSA144.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 56.47
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,17R)-17-[2-(4-azido-2-nitroanilino)ethyl]-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-[2-(4-azido-2-nitroanilino)ethyl]-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-[2-(4-azido-2-nitroanilino)ethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol (CID 15542946) is (3S,5S,8R,9S,10S,13S,14S,17R)-17-[2-(4-azido-2-nitroanilino)ethyl]-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-[2-(4-azido-2-nitroanilino)ethyl]-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-[2-(4-azido-2-nitroanilino)ethyl]-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)CCNc1ccc(N=[N+]=[N-])cc1[N+](=O)[O-].
What is the InChIKey of (3S,5S,8R,9S,10S,13S,14S,17R)-17-[2-(4-azido-2-nitroanilino)ethyl]-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 SCKZTOWNBIJWRR-QPTWJCHDSA-N. The full InChI is InChI=1S/C27H39N5O4/c1-25-10-7-19(33)15-17(25)3-5-20-21(25)8-11-26(2)22(20)9-12-27(26,34)13-14-29-23-6-4-18(30-31-28)16-24(23)32(35)36/h4,6,16-17,19-22,29,33-34H,3,5,7-15H2,1-2H3/t17-,19-,20+,21-,22-,25-,26-,27+/m0/s1.
What are the key properties of (3S,5S,8R,9S,10S,13S,14S,17R)-17-[2-(4-azido-2-nitroanilino)ethyl]-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-[2-(4-azido-2-nitroanilino)ethyl]-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 497.64 g/mol, XLogP of 6.47, 6 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-[2-(4-azido-2-nitroanilino)ethyl]-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 15542946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).