methyl (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-[3-[N-methyl-4-[(5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]propyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C56H77NO6 — CID 142845252

About methyl (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-[3-[N-methyl-4-[(5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]propyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-[3-[N-methyl-4-[(5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]propyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 142845252) has the molecular formula C56H77NO6 and a molecular weight of 860.23 g/mol. Its IUPAC name is methyl (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-[3-[N-methyl-4-[(5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]propyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: methyl (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-[3-[N-methyl-4-[(5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]propyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 142845252
• Molecular Formula: C56H77NO6
• Molecular Weight: 860.23 g/mol
• Exact Mass: 859.58
• IUPAC Name: methyl (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-[3-[N-methyl-4-[(5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]propyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: CC#C[C@]12CCC3C4CCC5=CC(=O)CCC5=C4[C@@H](c4ccc(N(C)CCCC5CC[C@@]6(C)[C@@H](C5)C[C@@H](O)[C@@H]5[C@@H]6C[C@H](O)[C@]6(C)[C@@H]([C@H](C)CCC(=O)OC)CC[C@@H]56)cc4)C[C@@]31CO2
• InChI: InChI=1S/C56H77NO6/c1-7-24-56-26-23-45-42-17-13-37-29-40(58)16-18-41(37)51(42)43(32-55(45,56)33-63-56)36-11-14-39(15-12-36)57(5)27-8-9-35-22-25-53(3)38(28-35)30-48(59)52-46-20-19-44(34(2)10-21-50(61)62-6)54(46,4)49(60)31-47(52)53/h11-12,14-15,29,34-35,38,42-49,52,59-60H,8-10,13,16-23,25-28,30-33H2,1-6H3/t34-,35?,38+,42?,43-,44-,45?,46+,47+,48-,49+,52+,53+,54-,55-,56+/m1/s1
• InChIKey: QLYYSNYOXDWCBQ-XMNWPJDNSA-N
• XLogP: 10.38
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.23
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-[3-[N-methyl-4-[(5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]propyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of methyl (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-[3-[N-methyl-4-[(5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]propyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 142845252) is methyl (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-[3-[N-methyl-4-[(5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]propyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for methyl (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-[3-[N-methyl-4-[(5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]propyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for methyl (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-[3-[N-methyl-4-[(5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]propyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is CC#C[C@]12CCC3C4CCC5=CC(=O)CCC5=C4[C@@H](c4ccc(N(C)CCCC5CC[C@@]6(C)[C@@H](C5)C[C@@H](O)[C@@H]5[C@@H]6C[C@H](O)[C@]6(C)[C@@H]([C@H](C)CCC(=O)OC)CC[C@@H]56)cc4)C[C@@]31CO2.

What is the InChIKey of methyl (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-[3-[N-methyl-4-[(5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]propyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is QLYYSNYOXDWCBQ-XMNWPJDNSA-N. The full InChI is InChI=1S/C56H77NO6/c1-7-24-56-26-23-45-42-17-13-37-29-40(58)16-18-41(37)51(42)43(32-55(45,56)33-63-56)36-11-14-39(15-12-36)57(5)27-8-9-35-22-25-53(3)38(28-35)30-48(59)52-46-20-19-44(34(2)10-21-50(61)62-6)54(46,4)49(60)31-47(52)53/h11-12,14-15,29,34-35,38,42-49,52,59-60H,8-10,13,16-23,25-28,30-33H2,1-6H3/t34-,35?,38+,42?,43-,44-,45?,46+,47+,48-,49+,52+,53+,54-,55-,56+/m1/s1.

What are the key properties of methyl (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-[3-[N-methyl-4-[(5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]propyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

methyl (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-[3-[N-methyl-4-[(5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]propyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 860.23 g/mol, XLogP of 10.38, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-[3-[N-methyl-4-[(5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]propyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 142845252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).