2,2-dimethylpropanoyloxymethyl (2Z)-5-(4-tert-butylphenyl)-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

C49H74O6 — CID 140513641

About 2,2-dimethylpropanoyloxymethyl (2Z)-5-(4-tert-butylphenyl)-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)-5-(4-tert-butylphenyl)-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 140513641) has the molecular formula C49H74O6 and a molecular weight of 759.12 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (2Z)-5-(4-tert-butylphenyl)-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)-5-(4-tert-butylphenyl)-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: 140513641
• Molecular Formula: C49H74O6
• Molecular Weight: 759.12 g/mol
• Exact Mass: 758.55
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (2Z)-5-(4-tert-butylphenyl)-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)c1ccc(C(C)(C)C)cc1)C(=O)OCOC(=O)C(C)(C)C
• InChI: InChI=1S/C49H74O6/c1-29(2)35(33-16-18-34(19-17-33)45(7,8)9)20-21-36(43(51)53-28-54-44(52)46(10,11)12)41-38-26-39(50)42-47(13)24-22-31(5)32(6)37(47)23-25-48(42,14)49(38,15)27-40(41)55-30(3)4/h16-19,31-32,37-40,42,50H,3,20-28H2,1-2,4-15H3/b41-36-/t31-,32+,37+,38+,39-,40?,42+,47+,48+,49+/m1/s1
• InChIKey: JYQKODXIGBBWRZ-GHTKBSHOSA-N
• XLogP: 11.76
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.12
LogP ≤ 5	11.76
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (2Z)-5-(4-tert-butylphenyl)-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)-5-(4-tert-butylphenyl)-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 140513641) is 2,2-dimethylpropanoyloxymethyl (2Z)-5-(4-tert-butylphenyl)-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)-5-(4-tert-butylphenyl)-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)-5-(4-tert-butylphenyl)-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)c1ccc(C(C)(C)C)cc1)C(=O)OCOC(=O)C(C)(C)C.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (2Z)-5-(4-tert-butylphenyl)-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 JYQKODXIGBBWRZ-GHTKBSHOSA-N. The full InChI is InChI=1S/C49H74O6/c1-29(2)35(33-16-18-34(19-17-33)45(7,8)9)20-21-36(43(51)53-28-54-44(52)46(10,11)12)41-38-26-39(50)42-47(13)24-22-31(5)32(6)37(47)23-25-48(42,14)49(38,15)27-40(41)55-30(3)4/h16-19,31-32,37-40,42,50H,3,20-28H2,1-2,4-15H3/b41-36-/t31-,32+,37+,38+,39-,40?,42+,47+,48+,49+/m1/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (2Z)-5-(4-tert-butylphenyl)-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)-5-(4-tert-butylphenyl)-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 759.12 g/mol, XLogP of 11.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (2Z)-5-(4-tert-butylphenyl)-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 140513641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).