(2E)-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-methyl-5-(4-methylsulfanylphenyl)hept-5-enoic acid

C40H58O4S — CID 140513656

About (2E)-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-methyl-5-(4-methylsulfanylphenyl)hept-5-enoic acid

(2E)-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-methyl-5-(4-methylsulfanylphenyl)hept-5-enoic acid (PubChem CID 140513656) has the molecular formula C40H58O4S and a molecular weight of 634.97 g/mol. Its IUPAC name is (2E)-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-methyl-5-(4-methylsulfanylphenyl)hept-5-enoic acid.

Molecular Properties

• Compound Name: (2E)-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-methyl-5-(4-methylsulfanylphenyl)hept-5-enoic acid
• PubChem CID: 140513656
• Molecular Formula: C40H58O4S
• Molecular Weight: 634.97 g/mol
• Exact Mass: 634.41
• IUPAC Name: (2E)-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-methyl-5-(4-methylsulfanylphenyl)hept-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(SC)cc1)C(=O)O
• InChI: InChI=1S/C40H58O4S/c1-23(2)29(27-11-13-28(45-10)14-12-27)15-16-30(37(42)43)35-32-21-33(41)36-38(7)19-17-25(5)26(6)31(38)18-20-39(36,8)40(32,9)22-34(35)44-24(3)4/h11-14,25-26,31-34,36,41H,3,15-22H2,1-2,4-10H3,(H,42,43)/b35-30+/t25-,26+,31+,32+,33-,34?,36+,38+,39+,40+/m1/s1
• InChIKey: YIBYILCZUHJUNC-WIHFOXJMSA-N
• XLogP: 10.18
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.97
LogP ≤ 5	10.18
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)-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-methyl-5-(4-methylsulfanylphenyl)hept-5-enoic acid?

The IUPAC name of (2E)-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-methyl-5-(4-methylsulfanylphenyl)hept-5-enoic acid (CID 140513656) is (2E)-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-methyl-5-(4-methylsulfanylphenyl)hept-5-enoic acid.

What is the SMILES notation for (2E)-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-methyl-5-(4-methylsulfanylphenyl)hept-5-enoic acid?

The canonical SMILES for (2E)-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-methyl-5-(4-methylsulfanylphenyl)hept-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(SC)cc1)C(=O)O.

What is the InChIKey of (2E)-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-methyl-5-(4-methylsulfanylphenyl)hept-5-enoic acid?

The InChIKey is YIBYILCZUHJUNC-WIHFOXJMSA-N. The full InChI is InChI=1S/C40H58O4S/c1-23(2)29(27-11-13-28(45-10)14-12-27)15-16-30(37(42)43)35-32-21-33(41)36-38(7)19-17-25(5)26(6)31(38)18-20-39(36,8)40(32,9)22-34(35)44-24(3)4/h11-14,25-26,31-34,36,41H,3,15-22H2,1-2,4-10H3,(H,42,43)/b35-30+/t25-,26+,31+,32+,33-,34?,36+,38+,39+,40+/m1/s1.

What are the key properties of (2E)-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-methyl-5-(4-methylsulfanylphenyl)hept-5-enoic acid?

(2E)-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-methyl-5-(4-methylsulfanylphenyl)hept-5-enoic acid has a molecular weight of 634.97 g/mol, XLogP of 10.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-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-methyl-5-(4-methylsulfanylphenyl)hept-5-enoic acid is sourced from PubChem (CID 140513656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).