(3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(triazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;bis((2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol);(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C99H154N12O4 — CID 159241773

About (3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(triazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;bis((2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol);(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(triazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;bis((2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol);(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 159241773) has the molecular formula C99H154N12O4 and a molecular weight of 1576.40 g/mol. Its IUPAC name is (3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(triazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;bis((2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol);(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(triazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;bis((2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol);(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 159241773
• Molecular Formula: C99H154N12O4
• Molecular Weight: 1576.40 g/mol
• Exact Mass: 1575.22
• IUPAC Name: (3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(triazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;bis((2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol);(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C=C(Cn1ccnn1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.C=C(Cn1ccnn1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)[C@@H](C)C[C@@H]4[C@H]3CC[C@]12C.C=C(Cn1ccnn1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)[C@@H](C)C[C@@H]4[C@H]3CC[C@]12C.C=C(Cn1nccn1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)[C@@H](C)C[C@@H]4[C@H]3CC[C@]12C
• InChI: InChI=1S/3C25H39N3O.C24H37N3O/c2*1-16(15-28-12-11-26-27-28)22-7-8-23-20-6-5-18-14-25(4,29)17(2)13-21(18)19(20)9-10-24(22,23)3;1-16(15-28-26-11-12-27-28)22-7-8-23-20-6-5-18-14-25(4,29)17(2)13-21(18)19(20)9-10-24(22,23)3;1-16(15-27-13-12-25-26-27)21-6-7-22-20-5-4-17-14-23(2,28)10-8-18(17)19(20)9-11-24(21,22)3/h3*11-12,17-23,29H,1,5-10,13-15H2,2-4H3;12-13,17-22,28H,1,4-11,14-15H2,2-3H3/t3*17-,18-,19-,20+,21-,22+,23-,24+,25-;17-,18-,19+,20+,21+,22-,23+,24+/m0000/s1
• InChIKey: KUEMBPWFBHVAFZ-KTFNURQOSA-N
• XLogP: 20.15
• TPSA: 203.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1576.40
LogP ≤ 5	20.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(triazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;bis((2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol);(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(triazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;bis((2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol);(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 159241773) is (3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(triazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;bis((2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol);(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(triazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;bis((2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol);(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(triazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;bis((2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol);(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is C=C(Cn1ccnn1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.C=C(Cn1ccnn1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)[C@@H](C)C[C@@H]4[C@H]3CC[C@]12C.C=C(Cn1ccnn1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)[C@@H](C)C[C@@H]4[C@H]3CC[C@]12C.C=C(Cn1nccn1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)[C@@H](C)C[C@@H]4[C@H]3CC[C@]12C.

What is the InChIKey of (3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(triazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;bis((2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol);(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is KUEMBPWFBHVAFZ-KTFNURQOSA-N. The full InChI is InChI=1S/3C25H39N3O.C24H37N3O/c2*1-16(15-28-12-11-26-27-28)22-7-8-23-20-6-5-18-14-25(4,29)17(2)13-21(18)19(20)9-10-24(22,23)3;1-16(15-28-26-11-12-27-28)22-7-8-23-20-6-5-18-14-25(4,29)17(2)13-21(18)19(20)9-10-24(22,23)3;1-16(15-27-13-12-25-26-27)21-6-7-22-20-5-4-17-14-23(2,28)10-8-18(17)19(20)9-11-24(21,22)3/h3*11-12,17-23,29H,1,5-10,13-15H2,2-4H3;12-13,17-22,28H,1,4-11,14-15H2,2-3H3/t3*17-,18-,19-,20+,21-,22+,23-,24+,25-;17-,18-,19+,20+,21+,22-,23+,24+/m0000/s1.

What are the key properties of (3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(triazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;bis((2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol);(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(triazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;bis((2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol);(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 1576.40 g/mol, XLogP of 20.15, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(triazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;bis((2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol);(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 159241773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).