(2E)-5-(4-cyanophenyl)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S)-11-hydroxy-3,4,8,10,14-pentamethyl-16-prop-1-en-2-yloxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid

C40H55NO4 — CID 140513657

About (2E)-5-(4-cyanophenyl)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S)-11-hydroxy-3,4,8,10,14-pentamethyl-16-prop-1-en-2-yloxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid

(2E)-5-(4-cyanophenyl)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S)-11-hydroxy-3,4,8,10,14-pentamethyl-16-prop-1-en-2-yloxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid (PubChem CID 140513657) has the molecular formula C40H55NO4 and a molecular weight of 613.88 g/mol. Its IUPAC name is (2E)-5-(4-cyanophenyl)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S)-11-hydroxy-3,4,8,10,14-pentamethyl-16-prop-1-en-2-yloxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid.

Molecular Properties

• Compound Name: (2E)-5-(4-cyanophenyl)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S)-11-hydroxy-3,4,8,10,14-pentamethyl-16-prop-1-en-2-yloxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
• PubChem CID: 140513657
• Molecular Formula: C40H55NO4
• Molecular Weight: 613.88 g/mol
• Exact Mass: 613.41
• IUPAC Name: (2E)-5-(4-cyanophenyl)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S)-11-hydroxy-3,4,8,10,14-pentamethyl-16-prop-1-en-2-yloxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
• SMILES: C=C(C)OC1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](C)[C@H](C)[C@@H]4CC[C@@]32C)/C1=C(/CCC(=C(C)C)c1ccc(C#N)cc1)C(=O)O
• InChI: InChI=1S/C40H55NO4/c1-23(2)29(28-12-10-27(22-41)11-13-28)14-15-30(37(43)44)35-32-20-33(42)36-38(7)18-16-25(5)26(6)31(38)17-19-39(36,8)40(32,9)21-34(35)45-24(3)4/h10-13,25-26,31-34,36,42H,3,14-21H2,1-2,4-9H3,(H,43,44)/b35-30+/t25-,26+,31+,32+,33-,34?,36+,38+,39+,40+/m1/s1
• InChIKey: NYZJZDROXMITLH-WIHFOXJMSA-N
• XLogP: 9.33
• TPSA: 90.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.88
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-5-(4-cyanophenyl)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S)-11-hydroxy-3,4,8,10,14-pentamethyl-16-prop-1-en-2-yloxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid?

The IUPAC name of (2E)-5-(4-cyanophenyl)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S)-11-hydroxy-3,4,8,10,14-pentamethyl-16-prop-1-en-2-yloxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid (CID 140513657) is (2E)-5-(4-cyanophenyl)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S)-11-hydroxy-3,4,8,10,14-pentamethyl-16-prop-1-en-2-yloxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid.

What is the SMILES notation for (2E)-5-(4-cyanophenyl)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S)-11-hydroxy-3,4,8,10,14-pentamethyl-16-prop-1-en-2-yloxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid?

The canonical SMILES for (2E)-5-(4-cyanophenyl)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S)-11-hydroxy-3,4,8,10,14-pentamethyl-16-prop-1-en-2-yloxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid is C=C(C)OC1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](C)[C@H](C)[C@@H]4CC[C@@]32C)/C1=C(/CCC(=C(C)C)c1ccc(C#N)cc1)C(=O)O.

What is the InChIKey of (2E)-5-(4-cyanophenyl)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S)-11-hydroxy-3,4,8,10,14-pentamethyl-16-prop-1-en-2-yloxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid?

The InChIKey is NYZJZDROXMITLH-WIHFOXJMSA-N. The full InChI is InChI=1S/C40H55NO4/c1-23(2)29(28-12-10-27(22-41)11-13-28)14-15-30(37(43)44)35-32-20-33(42)36-38(7)18-16-25(5)26(6)31(38)17-19-39(36,8)40(32,9)21-34(35)45-24(3)4/h10-13,25-26,31-34,36,42H,3,14-21H2,1-2,4-9H3,(H,43,44)/b35-30+/t25-,26+,31+,32+,33-,34?,36+,38+,39+,40+/m1/s1.

What are the key properties of (2E)-5-(4-cyanophenyl)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S)-11-hydroxy-3,4,8,10,14-pentamethyl-16-prop-1-en-2-yloxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid?

(2E)-5-(4-cyanophenyl)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S)-11-hydroxy-3,4,8,10,14-pentamethyl-16-prop-1-en-2-yloxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid has a molecular weight of 613.88 g/mol, XLogP of 9.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-5-(4-cyanophenyl)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S)-11-hydroxy-3,4,8,10,14-pentamethyl-16-prop-1-en-2-yloxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid is sourced from PubChem (CID 140513657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).