2,2-dimethylpropanoyloxymethyl (2Z)-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-enoate

C39H62O6 — CID 140513679

About 2,2-dimethylpropanoyloxymethyl (2Z)-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-enoate

2,2-dimethylpropanoyloxymethyl (2Z)-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-enoate (PubChem CID 140513679) has the molecular formula C39H62O6 and a molecular weight of 626.92 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (2Z)-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-enoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (2Z)-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-enoate
• PubChem CID: 140513679
• Molecular Formula: C39H62O6
• Molecular Weight: 626.92 g/mol
• Exact Mass: 626.45
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (2Z)-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-enoate
• 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)C(=O)OCOC(=O)C(C)(C)C
• InChI: InChI=1S/C39H62O6/c1-23(2)14-13-15-27(34(41)43-22-44-35(42)36(7,8)9)32-29-20-30(40)33-37(10)18-16-25(5)26(6)28(37)17-19-38(33,11)39(29,12)21-31(32)45-24(3)4/h14,25-26,28-31,33,40H,3,13,15-22H2,1-2,4-12H3/b32-27-/t25-,26+,28+,29+,30-,31?,33+,37+,38+,39+/m1/s1
• InChIKey: UXJXPEPCYSQSRJ-GIZPZRGDSA-N
• XLogP: 8.93
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.92
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (2Z)-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-enoate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (2Z)-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-enoate (CID 140513679) is 2,2-dimethylpropanoyloxymethyl (2Z)-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-enoate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (2Z)-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-enoate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (2Z)-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-enoate 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)C(=O)OCOC(=O)C(C)(C)C.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (2Z)-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-enoate?

The InChIKey is UXJXPEPCYSQSRJ-GIZPZRGDSA-N. The full InChI is InChI=1S/C39H62O6/c1-23(2)14-13-15-27(34(41)43-22-44-35(42)36(7,8)9)32-29-20-30(40)33-37(10)18-16-25(5)26(6)28(37)17-19-38(33,11)39(29,12)21-31(32)45-24(3)4/h14,25-26,28-31,33,40H,3,13,15-22H2,1-2,4-12H3/b32-27-/t25-,26+,28+,29+,30-,31?,33+,37+,38+,39+/m1/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (2Z)-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-enoate?

2,2-dimethylpropanoyloxymethyl (2Z)-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-enoate has a molecular weight of 626.92 g/mol, XLogP of 8.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (2Z)-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-enoate is sourced from PubChem (CID 140513679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).