(2S,5R,6S,8S,9R,10S,14R)-17-[(1S,3R)-3-[(2R,3R)-3-[(1R,2R)-2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione

C60H89N3O6 — CID 163098794

About (2S,5R,6S,8S,9R,10S,14R)-17-[(1S,3R)-3-[(2R,3R)-3-[(1R,2R)-2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione

(2S,5R,6S,8S,9R,10S,14R)-17-[(1S,3R)-3-[(2R,3R)-3-[(1R,2R)-2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione (PubChem CID 163098794) has the molecular formula C60H89N3O6 and a molecular weight of 948.39 g/mol. Its IUPAC name is (2S,5R,6S,8S,9R,10S,14R)-17-[(1S,3R)-3-[(2R,3R)-3-[(1R,2R)-2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione.

Molecular Properties

• Compound Name: (2S,5R,6S,8S,9R,10S,14R)-17-[(1S,3R)-3-[(2R,3R)-3-[(1R,2R)-2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
• PubChem CID: 163098794
• Molecular Formula: C60H89N3O6
• Molecular Weight: 948.39 g/mol
• Exact Mass: 947.68
• IUPAC Name: (2S,5R,6S,8S,9R,10S,14R)-17-[(1S,3R)-3-[(2R,3R)-3-[(1R,2R)-2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
• SMILES: CNCc1cc(O)cc([C@@H]2C[C@@]3(C)[C@H]4CCC5=C([C@@H](C[C@@H](O)[C@H]6O[C@]6(C)[C@@H]6CCC[C@H]6c6cc(N)cc(CC(C)C)c6)C6CCCCC6)C(=O)C[C@]5(C)[C@@]4(C)C[C@H](NC[C@H](C)O)[C@H]3C(C)(C)C2=O)c1
• InChI: InChI=1S/C60H89N3O6/c1-34(2)21-36-22-39(26-41(61)24-36)43-17-14-18-46(43)60(9)55(69-60)49(66)28-44(38-15-12-11-13-16-38)52-47-19-20-51-57(6)29-45(40-23-37(33-62-10)25-42(65)27-40)54(68)56(4,5)53(57)48(63-32-35(3)64)30-59(51,8)58(47,7)31-50(52)67/h22-27,34-35,38,43-46,48-49,51,53,55,62-66H,11-21,28-33,61H2,1-10H3/t35-,43-,44-,45-,46+,48-,49+,51+,53-,55+,57-,58-,59-,60+/m0/s1
• InChIKey: CJAXPLPKUPHYNL-GNZJMUJVSA-N
• XLogP: 10.72
• TPSA: 157.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.39
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S,8S,9R,10S,14R)-17-[(1S,3R)-3-[(2R,3R)-3-[(1R,2R)-2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?

The IUPAC name of (2S,5R,6S,8S,9R,10S,14R)-17-[(1S,3R)-3-[(2R,3R)-3-[(1R,2R)-2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione (CID 163098794) is (2S,5R,6S,8S,9R,10S,14R)-17-[(1S,3R)-3-[(2R,3R)-3-[(1R,2R)-2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione.

What is the SMILES notation for (2S,5R,6S,8S,9R,10S,14R)-17-[(1S,3R)-3-[(2R,3R)-3-[(1R,2R)-2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?

The canonical SMILES for (2S,5R,6S,8S,9R,10S,14R)-17-[(1S,3R)-3-[(2R,3R)-3-[(1R,2R)-2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione is CNCc1cc(O)cc([C@@H]2C[C@@]3(C)[C@H]4CCC5=C([C@@H](C[C@@H](O)[C@H]6O[C@]6(C)[C@@H]6CCC[C@H]6c6cc(N)cc(CC(C)C)c6)C6CCCCC6)C(=O)C[C@]5(C)[C@@]4(C)C[C@H](NC[C@H](C)O)[C@H]3C(C)(C)C2=O)c1.

What is the InChIKey of (2S,5R,6S,8S,9R,10S,14R)-17-[(1S,3R)-3-[(2R,3R)-3-[(1R,2R)-2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?

The InChIKey is CJAXPLPKUPHYNL-GNZJMUJVSA-N. The full InChI is InChI=1S/C60H89N3O6/c1-34(2)21-36-22-39(26-41(61)24-36)43-17-14-18-46(43)60(9)55(69-60)49(66)28-44(38-15-12-11-13-16-38)52-47-19-20-51-57(6)29-45(40-23-37(33-62-10)25-42(65)27-40)54(68)56(4,5)53(57)48(63-32-35(3)64)30-59(51,8)58(47,7)31-50(52)67/h22-27,34-35,38,43-46,48-49,51,53,55,62-66H,11-21,28-33,61H2,1-10H3/t35-,43-,44-,45-,46+,48-,49+,51+,53-,55+,57-,58-,59-,60+/m0/s1.

What are the key properties of (2S,5R,6S,8S,9R,10S,14R)-17-[(1S,3R)-3-[(2R,3R)-3-[(1R,2R)-2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?

(2S,5R,6S,8S,9R,10S,14R)-17-[(1S,3R)-3-[(2R,3R)-3-[(1R,2R)-2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione has a molecular weight of 948.39 g/mol, XLogP of 10.72, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6S,8S,9R,10S,14R)-17-[(1S,3R)-3-[(2R,3R)-3-[(1R,2R)-2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione is sourced from PubChem (CID 163098794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).