(2R,5R,6S,8S,9R,10S,14R)-17-[(1R,2R,4aS,8aS)-2-[(R)-[(2R,3R)-3-[(1S,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-hydroxymethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-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

C58H83N3O6 — CID 162824918

About (2R,5R,6S,8S,9R,10S,14R)-17-[(1R,2R,4aS,8aS)-2-[(R)-[(2R,3R)-3-[(1S,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-hydroxymethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-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

(2R,5R,6S,8S,9R,10S,14R)-17-[(1R,2R,4aS,8aS)-2-[(R)-[(2R,3R)-3-[(1S,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-hydroxymethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-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 162824918) has the molecular formula C58H83N3O6 and a molecular weight of 918.32 g/mol. Its IUPAC name is (2R,5R,6S,8S,9R,10S,14R)-17-[(1R,2R,4aS,8aS)-2-[(R)-[(2R,3R)-3-[(1S,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-hydroxymethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-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: (2R,5R,6S,8S,9R,10S,14R)-17-[(1R,2R,4aS,8aS)-2-[(R)-[(2R,3R)-3-[(1S,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-hydroxymethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-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: 162824918
• Molecular Formula: C58H83N3O6
• Molecular Weight: 918.32 g/mol
• Exact Mass: 917.63
• IUPAC Name: (2R,5R,6S,8S,9R,10S,14R)-17-[(1R,2R,4aS,8aS)-2-[(R)-[(2R,3R)-3-[(1S,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-hydroxymethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-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]6[C@H]7CCCC[C@H]7CC[C@H]6[C@@H](O)[C@H]6O[C@]6(C)[C@H]6CCC[C@@H]6c6cccc(N)c6)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/C58H83N3O6/c1-32(62)30-61-45-28-57(6)47(55(4)27-42(52(66)54(2,3)51(45)55)36-23-33(31-60-8)24-38(63)26-36)22-21-44-49(46(64)29-56(44,57)5)48-40-16-10-9-13-34(40)19-20-41(48)50(65)53-58(7,67-53)43-18-12-17-39(43)35-14-11-15-37(59)25-35/h11,14-15,23-26,32,34,39-43,45,47-48,50-51,53,60-63,65H,9-10,12-13,16-22,27-31,59H2,1-8H3/t32-,34-,39+,40-,41+,42+,43-,45-,47+,48+,50+,51-,53+,55-,56-,57-,58+/m0/s1
• InChIKey: ABQBIQTUVSGTAW-IORBXPPNSA-N
• XLogP: 9.77
• TPSA: 157.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.32
LogP ≤ 5	9.77
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 (2R,5R,6S,8S,9R,10S,14R)-17-[(1R,2R,4aS,8aS)-2-[(R)-[(2R,3R)-3-[(1S,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-hydroxymethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-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 (2R,5R,6S,8S,9R,10S,14R)-17-[(1R,2R,4aS,8aS)-2-[(R)-[(2R,3R)-3-[(1S,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-hydroxymethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-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 162824918) is (2R,5R,6S,8S,9R,10S,14R)-17-[(1R,2R,4aS,8aS)-2-[(R)-[(2R,3R)-3-[(1S,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-hydroxymethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-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 (2R,5R,6S,8S,9R,10S,14R)-17-[(1R,2R,4aS,8aS)-2-[(R)-[(2R,3R)-3-[(1S,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-hydroxymethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-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 (2R,5R,6S,8S,9R,10S,14R)-17-[(1R,2R,4aS,8aS)-2-[(R)-[(2R,3R)-3-[(1S,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-hydroxymethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-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]6[C@H]7CCCC[C@H]7CC[C@H]6[C@@H](O)[C@H]6O[C@]6(C)[C@H]6CCC[C@@H]6c6cccc(N)c6)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 (2R,5R,6S,8S,9R,10S,14R)-17-[(1R,2R,4aS,8aS)-2-[(R)-[(2R,3R)-3-[(1S,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-hydroxymethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-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 ABQBIQTUVSGTAW-IORBXPPNSA-N. The full InChI is InChI=1S/C58H83N3O6/c1-32(62)30-61-45-28-57(6)47(55(4)27-42(52(66)54(2,3)51(45)55)36-23-33(31-60-8)24-38(63)26-36)22-21-44-49(46(64)29-56(44,57)5)48-40-16-10-9-13-34(40)19-20-41(48)50(65)53-58(7,67-53)43-18-12-17-39(43)35-14-11-15-37(59)25-35/h11,14-15,23-26,32,34,39-43,45,47-48,50-51,53,60-63,65H,9-10,12-13,16-22,27-31,59H2,1-8H3/t32-,34-,39+,40-,41+,42+,43-,45-,47+,48+,50+,51-,53+,55-,56-,57-,58+/m0/s1.

What are the key properties of (2R,5R,6S,8S,9R,10S,14R)-17-[(1R,2R,4aS,8aS)-2-[(R)-[(2R,3R)-3-[(1S,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-hydroxymethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-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?

(2R,5R,6S,8S,9R,10S,14R)-17-[(1R,2R,4aS,8aS)-2-[(R)-[(2R,3R)-3-[(1S,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-hydroxymethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-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 918.32 g/mol, XLogP of 9.77, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R,6S,8S,9R,10S,14R)-17-[(1R,2R,4aS,8aS)-2-[(R)-[(2R,3R)-3-[(1S,2S)-2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-hydroxymethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-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 162824918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).