methyl (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13,16-dimethyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C64H92N2O11 — CID 10373901

About methyl (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13,16-dimethyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyloxy]-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-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13,16-dimethyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 10373901) has the molecular formula C64H92N2O11 and a molecular weight of 1065.44 g/mol. Its IUPAC name is methyl (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13,16-dimethyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyloxy]-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-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13,16-dimethyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 10373901
• Molecular Formula: C64H92N2O11
• Molecular Weight: 1065.44 g/mol
• Exact Mass: 1064.67
• IUPAC Name: methyl (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13,16-dimethyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyloxy]-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@]1(O)C(C)CC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCO[C@H]4CC[C@@]5(C)[C@@H](C4)C[C@@H](OC(=O)OCCNC(=O)OC(C)(C)C)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)OC)CC[C@@H]45)cc3)C[C@@]21C
• InChI: InChI=1S/C64H92N2O11/c1-12-26-64(72)39(3)32-51-47-20-16-41-33-44(67)19-21-46(41)56(47)48(37-62(51,64)8)40-14-17-43(18-15-40)66(10)29-31-74-45-25-27-61(7)42(34-45)35-53(76-59(71)75-30-28-65-58(70)77-60(4,5)6)57-50-23-22-49(38(2)13-24-55(69)73-11)63(50,9)54(68)36-52(57)61/h14-15,17-18,33,38-39,42,45,47-54,57,68,72H,13,16,19-25,27-32,34-37H2,1-11H3,(H,65,70)/t38-,39?,42+,45+,47?,48-,49-,50+,51?,52+,53-,54+,57+,61+,62+,63-,64+/m1/s1
• InChIKey: BIBJEBSTKGHTBK-UWOCMIFBSA-N
• XLogP: 11.28
• TPSA: 170.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.44
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13,16-dimethyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyloxy]-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-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13,16-dimethyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 10373901) is methyl (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13,16-dimethyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyloxy]-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-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13,16-dimethyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyloxy]-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-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13,16-dimethyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyloxy]-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@]1(O)C(C)CC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCO[C@H]4CC[C@@]5(C)[C@@H](C4)C[C@@H](OC(=O)OCCNC(=O)OC(C)(C)C)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)OC)CC[C@@H]45)cc3)C[C@@]21C.

What is the InChIKey of methyl (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13,16-dimethyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyloxy]-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 BIBJEBSTKGHTBK-UWOCMIFBSA-N. The full InChI is InChI=1S/C64H92N2O11/c1-12-26-64(72)39(3)32-51-47-20-16-41-33-44(67)19-21-46(41)56(47)48(37-62(51,64)8)40-14-17-43(18-15-40)66(10)29-31-74-45-25-27-61(7)42(34-45)35-53(76-59(71)75-30-28-65-58(70)77-60(4,5)6)57-50-23-22-49(38(2)13-24-55(69)73-11)63(50,9)54(68)36-52(57)61/h14-15,17-18,33,38-39,42,45,47-54,57,68,72H,13,16,19-25,27-32,34-37H2,1-11H3,(H,65,70)/t38-,39?,42+,45+,47?,48-,49-,50+,51?,52+,53-,54+,57+,61+,62+,63-,64+/m1/s1.

What are the key properties of methyl (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13,16-dimethyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyloxy]-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-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13,16-dimethyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyloxy]-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 1065.44 g/mol, XLogP of 11.28, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13,16-dimethyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyloxy]-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 10373901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).