(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

C30H49N3O2 — CID 130352274

About (3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (PubChem CID 130352274) has the molecular formula C30H49N3O2 and a molecular weight of 483.74 g/mol. Its IUPAC name is (3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.

Molecular Properties

• Compound Name: (3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
• PubChem CID: 130352274
• Molecular Formula: C30H49N3O2
• Molecular Weight: 483.74 g/mol
• Exact Mass: 483.38
• IUPAC Name: (3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
• SMILES: CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCc4nc(C5CC5)n[nH]4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
• InChI: InChI=1S/C30H49N3O2/c1-5-20-24-16-19(34)12-14-30(24,4)23-13-15-29(3)21(9-10-22(29)26(23)27(20)35)17(2)6-11-25-31-28(33-32-25)18-7-8-18/h17-24,26-27,34-35H,5-16H2,1-4H3,(H,31,32,33)/t17-,19-,20-,21-,22+,23+,24+,26+,27-,29-,30-/m1/s1
• InChIKey: HDRWXTDGUGPWAQ-MAUAUHGYSA-N
• XLogP: 5.88
• TPSA: 82.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.74
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?

The IUPAC name of (3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (CID 130352274) is (3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.

What is the SMILES notation for (3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?

The canonical SMILES for (3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCc4nc(C5CC5)n[nH]4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.

What is the InChIKey of (3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?

The InChIKey is HDRWXTDGUGPWAQ-MAUAUHGYSA-N. The full InChI is InChI=1S/C30H49N3O2/c1-5-20-24-16-19(34)12-14-30(24,4)23-13-15-29(3)21(9-10-22(29)26(23)27(20)35)17(2)6-11-25-31-28(33-32-25)18-7-8-18/h17-24,26-27,34-35H,5-16H2,1-4H3,(H,31,32,33)/t17-,19-,20-,21-,22+,23+,24+,26+,27-,29-,30-/m1/s1.

What are the key properties of (3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?

(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol has a molecular weight of 483.74 g/mol, XLogP of 5.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is sourced from PubChem (CID 130352274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).