[(3S,5R,10S,13R,14R,17R)-17-[(2R)-5-[[(3R,4R,5S,6R)-3-benzamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]pentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C43H66N2O8 — CID 177474195

About [(3S,5R,10S,13R,14R,17R)-17-[(2R)-5-[[(3R,4R,5S,6R)-3-benzamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]pentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,5R,10S,13R,14R,17R)-17-[(2R)-5-[[(3R,4R,5S,6R)-3-benzamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]pentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 177474195) has the molecular formula C43H66N2O8 and a molecular weight of 739.01 g/mol. Its IUPAC name is [(3S,5R,10S,13R,14R,17R)-17-[(2R)-5-[[(3R,4R,5S,6R)-3-benzamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]pentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,5R,10S,13R,14R,17R)-17-[(2R)-5-[[(3R,4R,5S,6R)-3-benzamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]pentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 177474195
• Molecular Formula: C43H66N2O8
• Molecular Weight: 739.01 g/mol
• Exact Mass: 738.48
• IUPAC Name: [(3S,5R,10S,13R,14R,17R)-17-[(2R)-5-[[(3R,4R,5S,6R)-3-benzamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]pentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CON(CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1ccccc1
• InChI: InChI=1S/C43H66N2O8/c1-26(13-12-24-45(51-8)39-35(37(49)36(48)32(25-46)53-39)44-38(50)28-14-10-9-11-15-28)29-18-22-43(7)31-16-17-33-40(3,4)34(52-27(2)47)20-21-41(33,5)30(31)19-23-42(29,43)6/h9-11,14-15,26,29,32-37,39,46,48-49H,12-13,16-25H2,1-8H3,(H,44,50)/t26-,29-,32-,33+,34+,35-,36-,37-,39?,41-,42-,43+/m1/s1
• InChIKey: AGPZBCKWFQSBRY-BKRMVPGKSA-N
• XLogP: 6.18
• TPSA: 137.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.01
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,10S,13R,14R,17R)-17-[(2R)-5-[[(3R,4R,5S,6R)-3-benzamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]pentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(3S,5R,10S,13R,14R,17R)-17-[(2R)-5-[[(3R,4R,5S,6R)-3-benzamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]pentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 177474195) is [(3S,5R,10S,13R,14R,17R)-17-[(2R)-5-[[(3R,4R,5S,6R)-3-benzamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]pentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for [(3S,5R,10S,13R,14R,17R)-17-[(2R)-5-[[(3R,4R,5S,6R)-3-benzamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]pentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [(3S,5R,10S,13R,14R,17R)-17-[(2R)-5-[[(3R,4R,5S,6R)-3-benzamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]pentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CON(CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1ccccc1.

What is the InChIKey of [(3S,5R,10S,13R,14R,17R)-17-[(2R)-5-[[(3R,4R,5S,6R)-3-benzamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]pentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is AGPZBCKWFQSBRY-BKRMVPGKSA-N. The full InChI is InChI=1S/C43H66N2O8/c1-26(13-12-24-45(51-8)39-35(37(49)36(48)32(25-46)53-39)44-38(50)28-14-10-9-11-15-28)29-18-22-43(7)31-16-17-33-40(3,4)34(52-27(2)47)20-21-41(33,5)30(31)19-23-42(29,43)6/h9-11,14-15,26,29,32-37,39,46,48-49H,12-13,16-25H2,1-8H3,(H,44,50)/t26-,29-,32-,33+,34+,35-,36-,37-,39?,41-,42-,43+/m1/s1.

What are the key properties of [(3S,5R,10S,13R,14R,17R)-17-[(2R)-5-[[(3R,4R,5S,6R)-3-benzamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]pentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

[(3S,5R,10S,13R,14R,17R)-17-[(2R)-5-[[(3R,4R,5S,6R)-3-benzamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]pentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 739.01 g/mol, XLogP of 6.18, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R,10S,13R,14R,17R)-17-[(2R)-5-[[(3R,4R,5S,6R)-3-benzamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]pentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 177474195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).