(4R,5S,6S)-6-[(5R,6R,7R,10S,13R,14S,15S,17S)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6-(2-phenylethenyl)-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(ethylaminomethyl)-4-hydroxy-2-[(2S)-2-hydroxypropyl]hept-2-enoic acid

C43H61NO8 — CID 162934511

About (4R,5S,6S)-6-[(5R,6R,7R,10S,13R,14S,15S,17S)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6-(2-phenylethenyl)-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(ethylaminomethyl)-4-hydroxy-2-[(2S)-2-hydroxypropyl]hept-2-enoic acid

(4R,5S,6S)-6-[(5R,6R,7R,10S,13R,14S,15S,17S)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6-(2-phenylethenyl)-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(ethylaminomethyl)-4-hydroxy-2-[(2S)-2-hydroxypropyl]hept-2-enoic acid (PubChem CID 162934511) has the molecular formula C43H61NO8 and a molecular weight of 719.96 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(5R,6R,7R,10S,13R,14S,15S,17S)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6-(2-phenylethenyl)-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(ethylaminomethyl)-4-hydroxy-2-[(2S)-2-hydroxypropyl]hept-2-enoic acid.

Molecular Properties

• Compound Name: (4R,5S,6S)-6-[(5R,6R,7R,10S,13R,14S,15S,17S)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6-(2-phenylethenyl)-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(ethylaminomethyl)-4-hydroxy-2-[(2S)-2-hydroxypropyl]hept-2-enoic acid
• PubChem CID: 162934511
• Molecular Formula: C43H61NO8
• Molecular Weight: 719.96 g/mol
• Exact Mass: 719.44
• IUPAC Name: (4R,5S,6S)-6-[(5R,6R,7R,10S,13R,14S,15S,17S)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6-(2-phenylethenyl)-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(ethylaminomethyl)-4-hydroxy-2-[(2S)-2-hydroxypropyl]hept-2-enoic acid
• SMILES: CCNC[C@H]([C@@H](C)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1[C@@H](C=Cc1ccccc1)[C@H]3O)[C@H](O)C=C(C[C@H](C)O)C(=O)O
• InChI: InChI=1S/C43H61NO8/c1-9-44-23-29(31(46)20-27(39(51)52)19-24(2)45)25(3)30-21-34(49)43(8)36-35(32(47)22-42(30,43)7)41(6)18-17-33(48)40(4,5)38(41)28(37(36)50)16-15-26-13-11-10-12-14-26/h10-16,20,24-25,28-31,34,37-38,44-46,49-50H,9,17-19,21-23H2,1-8H3,(H,51,52)/t24-,25+,28-,29+,30-,31+,34-,37+,38-,41+,42+,43+/m0/s1
• InChIKey: YATQQHHUICVEHS-FPOYMCRLSA-N
• XLogP: 5.37
• TPSA: 164.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	719.96
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-[(5R,6R,7R,10S,13R,14S,15S,17S)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6-(2-phenylethenyl)-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(ethylaminomethyl)-4-hydroxy-2-[(2S)-2-hydroxypropyl]hept-2-enoic acid?

The IUPAC name of (4R,5S,6S)-6-[(5R,6R,7R,10S,13R,14S,15S,17S)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6-(2-phenylethenyl)-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(ethylaminomethyl)-4-hydroxy-2-[(2S)-2-hydroxypropyl]hept-2-enoic acid (CID 162934511) is (4R,5S,6S)-6-[(5R,6R,7R,10S,13R,14S,15S,17S)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6-(2-phenylethenyl)-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(ethylaminomethyl)-4-hydroxy-2-[(2S)-2-hydroxypropyl]hept-2-enoic acid.

What is the SMILES notation for (4R,5S,6S)-6-[(5R,6R,7R,10S,13R,14S,15S,17S)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6-(2-phenylethenyl)-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(ethylaminomethyl)-4-hydroxy-2-[(2S)-2-hydroxypropyl]hept-2-enoic acid?

The canonical SMILES for (4R,5S,6S)-6-[(5R,6R,7R,10S,13R,14S,15S,17S)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6-(2-phenylethenyl)-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(ethylaminomethyl)-4-hydroxy-2-[(2S)-2-hydroxypropyl]hept-2-enoic acid is CCNC[C@H]([C@@H](C)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1[C@@H](C=Cc1ccccc1)[C@H]3O)[C@H](O)C=C(C[C@H](C)O)C(=O)O.

What is the InChIKey of (4R,5S,6S)-6-[(5R,6R,7R,10S,13R,14S,15S,17S)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6-(2-phenylethenyl)-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(ethylaminomethyl)-4-hydroxy-2-[(2S)-2-hydroxypropyl]hept-2-enoic acid?

The InChIKey is YATQQHHUICVEHS-FPOYMCRLSA-N. The full InChI is InChI=1S/C43H61NO8/c1-9-44-23-29(31(46)20-27(39(51)52)19-24(2)45)25(3)30-21-34(49)43(8)36-35(32(47)22-42(30,43)7)41(6)18-17-33(48)40(4,5)38(41)28(37(36)50)16-15-26-13-11-10-12-14-26/h10-16,20,24-25,28-31,34,37-38,44-46,49-50H,9,17-19,21-23H2,1-8H3,(H,51,52)/t24-,25+,28-,29+,30-,31+,34-,37+,38-,41+,42+,43+/m0/s1.

What are the key properties of (4R,5S,6S)-6-[(5R,6R,7R,10S,13R,14S,15S,17S)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6-(2-phenylethenyl)-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(ethylaminomethyl)-4-hydroxy-2-[(2S)-2-hydroxypropyl]hept-2-enoic acid?

(4R,5S,6S)-6-[(5R,6R,7R,10S,13R,14S,15S,17S)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6-(2-phenylethenyl)-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(ethylaminomethyl)-4-hydroxy-2-[(2S)-2-hydroxypropyl]hept-2-enoic acid has a molecular weight of 719.96 g/mol, XLogP of 5.37, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-6-[(5R,6R,7R,10S,13R,14S,15S,17S)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6-(2-phenylethenyl)-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(ethylaminomethyl)-4-hydroxy-2-[(2S)-2-hydroxypropyl]hept-2-enoic acid is sourced from PubChem (CID 162934511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).