prop-2-enyl (4R)-4-[(3R,5R,8S,9S,10S,13R,14S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;prop-2-enyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,10,13-trimethyl-12-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C57H92O7S — CID 159911277

About prop-2-enyl (4R)-4-[(3R,5R,8S,9S,10S,13R,14S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;prop-2-enyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,10,13-trimethyl-12-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

prop-2-enyl (4R)-4-[(3R,5R,8S,9S,10S,13R,14S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;prop-2-enyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,10,13-trimethyl-12-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 159911277) has the molecular formula C57H92O7S and a molecular weight of 921.42 g/mol. Its IUPAC name is prop-2-enyl (4R)-4-[(3R,5R,8S,9S,10S,13R,14S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;prop-2-enyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,10,13-trimethyl-12-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: prop-2-enyl (4R)-4-[(3R,5R,8S,9S,10S,13R,14S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;prop-2-enyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,10,13-trimethyl-12-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 159911277
• Molecular Formula: C57H92O7S
• Molecular Weight: 921.42 g/mol
• Exact Mass: 920.66
• IUPAC Name: prop-2-enyl (4R)-4-[(3R,5R,8S,9S,10S,13R,14S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;prop-2-enyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,10,13-trimethyl-12-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: C=CCOC(=O)CC[C@@H](C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](C)CC[C@]4(C)[C@H]3C=C[C@]12C.C=CCOC(=O)CC[C@@H](C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](C)CC[C@]4(C)[C@H]3C[C@H](OS(C)(=O)=O)[C@]12C
• InChI: InChI=1S/C29H48O5S.C28H44O2/c1-7-16-33-27(30)13-8-20(3)23-11-12-24-22-10-9-21-17-19(2)14-15-28(21,4)25(22)18-26(29(23,24)5)34-35(6,31)32;1-6-17-30-26(29)12-7-20(3)23-10-11-24-22-9-8-21-18-19(2)13-15-27(21,4)25(22)14-16-28(23,24)5/h7,19-26H,1,8-18H2,2-6H3;6,14,16,19-25H,1,7-13,15,17-18H2,2-5H3/t19-,20-,21-,22+,23?,24+,25+,26+,28+,29-;19-,20-,21-,22+,23?,24+,25+,27+,28-/m11/s1
• InChIKey: NXFDFJWFPWVTGZ-ZGFUAAAJSA-N
• XLogP: 13.58
• TPSA: 95.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.42
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl (4R)-4-[(3R,5R,8S,9S,10S,13R,14S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;prop-2-enyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,10,13-trimethyl-12-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 159911277) is prop-2-enyl (4R)-4-[(3R,5R,8S,9S,10S,13R,14S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;prop-2-enyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,10,13-trimethyl-12-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

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

The canonical SMILES for prop-2-enyl (4R)-4-[(3R,5R,8S,9S,10S,13R,14S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;prop-2-enyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,10,13-trimethyl-12-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is C=CCOC(=O)CC[C@@H](C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](C)CC[C@]4(C)[C@H]3C=C[C@]12C.C=CCOC(=O)CC[C@@H](C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](C)CC[C@]4(C)[C@H]3C[C@H](OS(C)(=O)=O)[C@]12C.

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

The InChIKey is NXFDFJWFPWVTGZ-ZGFUAAAJSA-N. The full InChI is InChI=1S/C29H48O5S.C28H44O2/c1-7-16-33-27(30)13-8-20(3)23-11-12-24-22-10-9-21-17-19(2)14-15-28(21,4)25(22)18-26(29(23,24)5)34-35(6,31)32;1-6-17-30-26(29)12-7-20(3)23-10-11-24-22-9-8-21-18-19(2)13-15-27(21,4)25(22)14-16-28(23,24)5/h7,19-26H,1,8-18H2,2-6H3;6,14,16,19-25H,1,7-13,15,17-18H2,2-5H3/t19-,20-,21-,22+,23?,24+,25+,26+,28+,29-;19-,20-,21-,22+,23?,24+,25+,27+,28-/m11/s1.

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

prop-2-enyl (4R)-4-[(3R,5R,8S,9S,10S,13R,14S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;prop-2-enyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,10,13-trimethyl-12-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 921.42 g/mol, XLogP of 13.58, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (4R)-4-[(3R,5R,8S,9S,10S,13R,14S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;prop-2-enyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,10,13-trimethyl-12-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 159911277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).