[5-[(3S,8R,10S,13R,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]-2-(2-methylprop-2-enoyloxymethyl)pentyl] 2-[(dimethylamino)methyl]prop-2-enoate

C43H73NO4 — CID 138529251

About [5-[(3S,8R,10S,13R,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]-2-(2-methylprop-2-enoyloxymethyl)pentyl] 2-[(dimethylamino)methyl]prop-2-enoate

[5-[(3S,8R,10S,13R,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]-2-(2-methylprop-2-enoyloxymethyl)pentyl] 2-[(dimethylamino)methyl]prop-2-enoate (PubChem CID 138529251) has the molecular formula C43H73NO4 and a molecular weight of 668.06 g/mol. Its IUPAC name is [5-[(3S,8R,10S,13R,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]-2-(2-methylprop-2-enoyloxymethyl)pentyl] 2-[(dimethylamino)methyl]prop-2-enoate.

Molecular Properties

• Compound Name: [5-[(3S,8R,10S,13R,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]-2-(2-methylprop-2-enoyloxymethyl)pentyl] 2-[(dimethylamino)methyl]prop-2-enoate
• PubChem CID: 138529251
• Molecular Formula: C43H73NO4
• Molecular Weight: 668.06 g/mol
• Exact Mass: 667.55
• IUPAC Name: [5-[(3S,8R,10S,13R,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]-2-(2-methylprop-2-enoyloxymethyl)pentyl] 2-[(dimethylamino)methyl]prop-2-enoate
• SMILES: C=C(C)C(=O)OCC(CCC[C@H]1CC[C@@]2(C)C(CC[C@@H]3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1)COC(=O)C(=C)CN(C)C
• InChI: InChI=1S/C43H73NO4/c1-29(2)13-11-14-31(5)37-19-20-38-36-18-17-35-25-33(21-23-42(35,7)39(36)22-24-43(37,38)8)15-12-16-34(27-47-40(45)30(3)4)28-48-41(46)32(6)26-44(9)10/h29,31,33-39H,3,6,11-28H2,1-2,4-5,7-10H3/t31-,33+,34?,35?,36+,37-,38?,39?,42+,43-/m1/s1
• InChIKey: PFULMJJYIDVXSS-CEQZFYHZSA-N
• XLogP: 10.29
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.06
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	0
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 [5-[(3S,8R,10S,13R,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]-2-(2-methylprop-2-enoyloxymethyl)pentyl] 2-[(dimethylamino)methyl]prop-2-enoate?

The IUPAC name of [5-[(3S,8R,10S,13R,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]-2-(2-methylprop-2-enoyloxymethyl)pentyl] 2-[(dimethylamino)methyl]prop-2-enoate (CID 138529251) is [5-[(3S,8R,10S,13R,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]-2-(2-methylprop-2-enoyloxymethyl)pentyl] 2-[(dimethylamino)methyl]prop-2-enoate.

What is the SMILES notation for [5-[(3S,8R,10S,13R,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]-2-(2-methylprop-2-enoyloxymethyl)pentyl] 2-[(dimethylamino)methyl]prop-2-enoate?

The canonical SMILES for [5-[(3S,8R,10S,13R,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]-2-(2-methylprop-2-enoyloxymethyl)pentyl] 2-[(dimethylamino)methyl]prop-2-enoate is C=C(C)C(=O)OCC(CCC[C@H]1CC[C@@]2(C)C(CC[C@@H]3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1)COC(=O)C(=C)CN(C)C.

What is the InChIKey of [5-[(3S,8R,10S,13R,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]-2-(2-methylprop-2-enoyloxymethyl)pentyl] 2-[(dimethylamino)methyl]prop-2-enoate?

The InChIKey is PFULMJJYIDVXSS-CEQZFYHZSA-N. The full InChI is InChI=1S/C43H73NO4/c1-29(2)13-11-14-31(5)37-19-20-38-36-18-17-35-25-33(21-23-42(35,7)39(36)22-24-43(37,38)8)15-12-16-34(27-47-40(45)30(3)4)28-48-41(46)32(6)26-44(9)10/h29,31,33-39H,3,6,11-28H2,1-2,4-5,7-10H3/t31-,33+,34?,35?,36+,37-,38?,39?,42+,43-/m1/s1.

What are the key properties of [5-[(3S,8R,10S,13R,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]-2-(2-methylprop-2-enoyloxymethyl)pentyl] 2-[(dimethylamino)methyl]prop-2-enoate?

[5-[(3S,8R,10S,13R,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]-2-(2-methylprop-2-enoyloxymethyl)pentyl] 2-[(dimethylamino)methyl]prop-2-enoate has a molecular weight of 668.06 g/mol, XLogP of 10.29, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(3S,8R,10S,13R,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]-2-(2-methylprop-2-enoyloxymethyl)pentyl] 2-[(dimethylamino)methyl]prop-2-enoate is sourced from PubChem (CID 138529251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).