[6-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-(2-methylprop-2-enoyloxy)hexyl] 2-(hydroxymethyl)prop-2-enoate

C41H68O5 — CID 160771503

About [6-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-(2-methylprop-2-enoyloxy)hexyl] 2-(hydroxymethyl)prop-2-enoate

[6-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-(2-methylprop-2-enoyloxy)hexyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 160771503) has the molecular formula C41H68O5 and a molecular weight of 640.99 g/mol. Its IUPAC name is [6-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-(2-methylprop-2-enoyloxy)hexyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [6-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-(2-methylprop-2-enoyloxy)hexyl] 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 160771503
• Molecular Formula: C41H68O5
• Molecular Weight: 640.99 g/mol
• Exact Mass: 640.51
• IUPAC Name: [6-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-(2-methylprop-2-enoyloxy)hexyl] 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(C)C(=O)OC(CCC[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]32)C1)CCOC(=O)C(=C)CO
• InChI: InChI=1S/C41H68O5/c1-27(2)11-9-12-29(5)35-17-18-36-34-16-15-32-25-31(19-22-40(32,7)37(34)20-23-41(35,36)8)13-10-14-33(46-38(43)28(3)4)21-24-45-39(44)30(6)26-42/h27,29,31-37,42H,3,6,9-26H2,1-2,4-5,7-8H3/t29-,31+,32+,33?,34+,35-,36+,37+,40+,41-/m1/s1
• InChIKey: RZJLYFAKBGGMLY-SWHFOZLXSA-N
• XLogP: 9.86
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.99
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-(2-methylprop-2-enoyloxy)hexyl] 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of [6-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-(2-methylprop-2-enoyloxy)hexyl] 2-(hydroxymethyl)prop-2-enoate (CID 160771503) is [6-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-(2-methylprop-2-enoyloxy)hexyl] 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for [6-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-(2-methylprop-2-enoyloxy)hexyl] 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for [6-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-(2-methylprop-2-enoyloxy)hexyl] 2-(hydroxymethyl)prop-2-enoate is C=C(C)C(=O)OC(CCC[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]32)C1)CCOC(=O)C(=C)CO.

What is the InChIKey of [6-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-(2-methylprop-2-enoyloxy)hexyl] 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is RZJLYFAKBGGMLY-SWHFOZLXSA-N. The full InChI is InChI=1S/C41H68O5/c1-27(2)11-9-12-29(5)35-17-18-36-34-16-15-32-25-31(19-22-40(32,7)37(34)20-23-41(35,36)8)13-10-14-33(46-38(43)28(3)4)21-24-45-39(44)30(6)26-42/h27,29,31-37,42H,3,6,9-26H2,1-2,4-5,7-8H3/t29-,31+,32+,33?,34+,35-,36+,37+,40+,41-/m1/s1.

What are the key properties of [6-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-(2-methylprop-2-enoyloxy)hexyl] 2-(hydroxymethyl)prop-2-enoate?

[6-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-(2-methylprop-2-enoyloxy)hexyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 640.99 g/mol, XLogP of 9.86, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-(2-methylprop-2-enoyloxy)hexyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 160771503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).