[(2S,3R,5S,10S,12S,13S,14R,17R)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxy-5-[(2-methoxy-2-oxoethyl)amino]-3-methyl-5-oxopentanoate

C39H65NO11 — CID 162927032

About [(2S,3R,5S,10S,12S,13S,14R,17R)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxy-5-[(2-methoxy-2-oxoethyl)amino]-3-methyl-5-oxopentanoate

[(2S,3R,5S,10S,12S,13S,14R,17R)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxy-5-[(2-methoxy-2-oxoethyl)amino]-3-methyl-5-oxopentanoate (PubChem CID 162927032) has the molecular formula C39H65NO11 and a molecular weight of 723.94 g/mol. Its IUPAC name is [(2S,3R,5S,10S,12S,13S,14R,17R)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxy-5-[(2-methoxy-2-oxoethyl)amino]-3-methyl-5-oxopentanoate.

Molecular Properties

• Compound Name: [(2S,3R,5S,10S,12S,13S,14R,17R)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxy-5-[(2-methoxy-2-oxoethyl)amino]-3-methyl-5-oxopentanoate
• PubChem CID: 162927032
• Molecular Formula: C39H65NO11
• Molecular Weight: 723.94 g/mol
• Exact Mass: 723.46
• IUPAC Name: [(2S,3R,5S,10S,12S,13S,14R,17R)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxy-5-[(2-methoxy-2-oxoethyl)amino]-3-methyl-5-oxopentanoate
• SMILES: COC(=O)CNC(=O)C[C@@](C)(O)CC(=O)O[C@H]1[C@@H](O)C[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@@]1(C)CC[C@H]([C@H](CO)CC[C@H](O)C(C)(C)O)[C@]1(C)[C@@H](O)C3
• InChI: InChI=1S/C39H65NO11/c1-34(2)27-12-11-24-25(16-29(44)39(8)23(14-15-38(24,39)7)22(21-41)10-13-28(43)35(3,4)48)37(27,6)17-26(42)33(34)51-31(46)19-36(5,49)18-30(45)40-20-32(47)50-9/h22-23,26-29,33,41-44,48-49H,10-21H2,1-9H3,(H,40,45)/t22-,23+,26-,27+,28-,29-,33-,36+,37+,38+,39+/m0/s1
• InChIKey: XCIUFBDNARZOSJ-UDURJVPYSA-N
• XLogP: 2.93
• TPSA: 203.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.94
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5S,10S,12S,13S,14R,17R)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxy-5-[(2-methoxy-2-oxoethyl)amino]-3-methyl-5-oxopentanoate?

The IUPAC name of [(2S,3R,5S,10S,12S,13S,14R,17R)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxy-5-[(2-methoxy-2-oxoethyl)amino]-3-methyl-5-oxopentanoate (CID 162927032) is [(2S,3R,5S,10S,12S,13S,14R,17R)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxy-5-[(2-methoxy-2-oxoethyl)amino]-3-methyl-5-oxopentanoate.

What is the SMILES notation for [(2S,3R,5S,10S,12S,13S,14R,17R)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxy-5-[(2-methoxy-2-oxoethyl)amino]-3-methyl-5-oxopentanoate?

The canonical SMILES for [(2S,3R,5S,10S,12S,13S,14R,17R)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxy-5-[(2-methoxy-2-oxoethyl)amino]-3-methyl-5-oxopentanoate is COC(=O)CNC(=O)C[C@@](C)(O)CC(=O)O[C@H]1[C@@H](O)C[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@@]1(C)CC[C@H]([C@H](CO)CC[C@H](O)C(C)(C)O)[C@]1(C)[C@@H](O)C3.

What is the InChIKey of [(2S,3R,5S,10S,12S,13S,14R,17R)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxy-5-[(2-methoxy-2-oxoethyl)amino]-3-methyl-5-oxopentanoate?

The InChIKey is XCIUFBDNARZOSJ-UDURJVPYSA-N. The full InChI is InChI=1S/C39H65NO11/c1-34(2)27-12-11-24-25(16-29(44)39(8)23(14-15-38(24,39)7)22(21-41)10-13-28(43)35(3,4)48)37(27,6)17-26(42)33(34)51-31(46)19-36(5,49)18-30(45)40-20-32(47)50-9/h22-23,26-29,33,41-44,48-49H,10-21H2,1-9H3,(H,40,45)/t22-,23+,26-,27+,28-,29-,33-,36+,37+,38+,39+/m0/s1.

What are the key properties of [(2S,3R,5S,10S,12S,13S,14R,17R)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxy-5-[(2-methoxy-2-oxoethyl)amino]-3-methyl-5-oxopentanoate?

[(2S,3R,5S,10S,12S,13S,14R,17R)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxy-5-[(2-methoxy-2-oxoethyl)amino]-3-methyl-5-oxopentanoate has a molecular weight of 723.94 g/mol, XLogP of 2.93, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,5S,10S,12S,13S,14R,17R)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5S)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxy-5-[(2-methoxy-2-oxoethyl)amino]-3-methyl-5-oxopentanoate is sourced from PubChem (CID 162927032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).