(2S,3R,5R,9R,10R,13R,14S,17S)-10,13-dimethyl-6-nitroso-17-[(2R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,14-triol

C27H45NO7 — CID 91173082

About (2S,3R,5R,9R,10R,13R,14S,17S)-10,13-dimethyl-6-nitroso-17-[(2R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,14-triol

(2S,3R,5R,9R,10R,13R,14S,17S)-10,13-dimethyl-6-nitroso-17-[(2R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,14-triol (PubChem CID 91173082) has the molecular formula C27H45NO7 and a molecular weight of 495.66 g/mol. Its IUPAC name is (2S,3R,5R,9R,10R,13R,14S,17S)-10,13-dimethyl-6-nitroso-17-[(2R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,14-triol.

Molecular Properties

• Compound Name: (2S,3R,5R,9R,10R,13R,14S,17S)-10,13-dimethyl-6-nitroso-17-[(2R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,14-triol
• PubChem CID: 91173082
• Molecular Formula: C27H45NO7
• Molecular Weight: 495.66 g/mol
• Exact Mass: 495.32
• IUPAC Name: (2S,3R,5R,9R,10R,13R,14S,17S)-10,13-dimethyl-6-nitroso-17-[(2R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,14-triol
• SMILES: CC(C)(O)CCC(O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(N=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C27H45NO7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28-35)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,18?,19+,20-,21-,22?,24+,25+,26+,27+/m0/s1
• InChIKey: GHLCDPUWTGFVPJ-FKDXRHKLSA-N
• XLogP: 2.42
• TPSA: 150.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.66
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,9R,10R,13R,14S,17S)-10,13-dimethyl-6-nitroso-17-[(2R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,14-triol?

The IUPAC name of (2S,3R,5R,9R,10R,13R,14S,17S)-10,13-dimethyl-6-nitroso-17-[(2R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,14-triol (CID 91173082) is (2S,3R,5R,9R,10R,13R,14S,17S)-10,13-dimethyl-6-nitroso-17-[(2R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,14-triol.

What is the SMILES notation for (2S,3R,5R,9R,10R,13R,14S,17S)-10,13-dimethyl-6-nitroso-17-[(2R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,14-triol?

The canonical SMILES for (2S,3R,5R,9R,10R,13R,14S,17S)-10,13-dimethyl-6-nitroso-17-[(2R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,14-triol is CC(C)(O)CCC(O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(N=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (2S,3R,5R,9R,10R,13R,14S,17S)-10,13-dimethyl-6-nitroso-17-[(2R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,14-triol?

The InChIKey is GHLCDPUWTGFVPJ-FKDXRHKLSA-N. The full InChI is InChI=1S/C27H45NO7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28-35)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,18?,19+,20-,21-,22?,24+,25+,26+,27+/m0/s1.

What are the key properties of (2S,3R,5R,9R,10R,13R,14S,17S)-10,13-dimethyl-6-nitroso-17-[(2R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,14-triol?

(2S,3R,5R,9R,10R,13R,14S,17S)-10,13-dimethyl-6-nitroso-17-[(2R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,14-triol has a molecular weight of 495.66 g/mol, XLogP of 2.42, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,5R,9R,10R,13R,14S,17S)-10,13-dimethyl-6-nitroso-17-[(2R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,14-triol is sourced from PubChem (CID 91173082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).