(2S,5R,6S,8S,9R,10S,14R)-17-[(2R,4R)-4-[(2R,3R)-3-cyclopentyl-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-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

C43H63NO6 — CID 163088267

About (2S,5R,6S,8S,9R,10S,14R)-17-[(2R,4R)-4-[(2R,3R)-3-cyclopentyl-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-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-[(2R,4R)-4-[(2R,3R)-3-cyclopentyl-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-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 163088267) has the molecular formula C43H63NO6 and a molecular weight of 689.98 g/mol. Its IUPAC name is (2S,5R,6S,8S,9R,10S,14R)-17-[(2R,4R)-4-[(2R,3R)-3-cyclopentyl-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-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-[(2R,4R)-4-[(2R,3R)-3-cyclopentyl-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-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: 163088267
• Molecular Formula: C43H63NO6
• Molecular Weight: 689.98 g/mol
• Exact Mass: 689.47
• IUPAC Name: (2S,5R,6S,8S,9R,10S,14R)-17-[(2R,4R)-4-[(2R,3R)-3-cyclopentyl-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-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: C[C@H](O)CN[C@H]1C[C@@]2(C)[C@H](CCC3=C([C@H](C)C[C@@H](O)[C@H]4O[C@]4(C)C4CCCC4)C(=O)C[C@@]32C)[C@]2(C)C[C@@H](c3cccc(O)c3)C(=O)C(C)(C)[C@H]12
• InChI: InChI=1S/C43H63NO6/c1-24(18-32(47)38-43(8,50-38)27-13-9-10-14-27)35-30-16-17-34-40(5)20-29(26-12-11-15-28(46)19-26)37(49)39(3,4)36(40)31(44-23-25(2)45)21-42(34,7)41(30,6)22-33(35)48/h11-12,15,19,24-25,27,29,31-32,34,36,38,44-47H,9-10,13-14,16-18,20-23H2,1-8H3/t24-,25+,29+,31+,32-,34-,36+,38-,40+,41+,42+,43-/m1/s1
• InChIKey: VBWOOXXYRMEERK-XESRXCIZSA-N
• XLogP: 7.27
• TPSA: 119.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.98
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[(2R,4R)-4-[(2R,3R)-3-cyclopentyl-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-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-[(2R,4R)-4-[(2R,3R)-3-cyclopentyl-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-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 163088267) is (2S,5R,6S,8S,9R,10S,14R)-17-[(2R,4R)-4-[(2R,3R)-3-cyclopentyl-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-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-[(2R,4R)-4-[(2R,3R)-3-cyclopentyl-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-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-[(2R,4R)-4-[(2R,3R)-3-cyclopentyl-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-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 C[C@H](O)CN[C@H]1C[C@@]2(C)[C@H](CCC3=C([C@H](C)C[C@@H](O)[C@H]4O[C@]4(C)C4CCCC4)C(=O)C[C@@]32C)[C@]2(C)C[C@@H](c3cccc(O)c3)C(=O)C(C)(C)[C@H]12.

What is the InChIKey of (2S,5R,6S,8S,9R,10S,14R)-17-[(2R,4R)-4-[(2R,3R)-3-cyclopentyl-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-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 VBWOOXXYRMEERK-XESRXCIZSA-N. The full InChI is InChI=1S/C43H63NO6/c1-24(18-32(47)38-43(8,50-38)27-13-9-10-14-27)35-30-16-17-34-40(5)20-29(26-12-11-15-28(46)19-26)37(49)39(3,4)36(40)31(44-23-25(2)45)21-42(34,7)41(30,6)22-33(35)48/h11-12,15,19,24-25,27,29,31-32,34,36,38,44-47H,9-10,13-14,16-18,20-23H2,1-8H3/t24-,25+,29+,31+,32-,34-,36+,38-,40+,41+,42+,43-/m1/s1.

What are the key properties of (2S,5R,6S,8S,9R,10S,14R)-17-[(2R,4R)-4-[(2R,3R)-3-cyclopentyl-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-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-[(2R,4R)-4-[(2R,3R)-3-cyclopentyl-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-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 689.98 g/mol, XLogP of 7.27, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6S,8S,9R,10S,14R)-17-[(2R,4R)-4-[(2R,3R)-3-cyclopentyl-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-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 163088267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).