(2,5-dihydroxypyrrol-1-yl) 6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoate

C38H60N2O6 — CID 123945351

About (2,5-dihydroxypyrrol-1-yl) 6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoate

(2,5-dihydroxypyrrol-1-yl) 6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoate (PubChem CID 123945351) has the molecular formula C38H60N2O6 and a molecular weight of 640.91 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) 6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoate
• PubChem CID: 123945351
• Molecular Formula: C38H60N2O6
• Molecular Weight: 640.91 g/mol
• Exact Mass: 640.45
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) 6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OC(=O)NCCCCCC(=O)On5c(O)ccc5O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C38H60N2O6/c1-25(2)10-9-11-26(3)30-15-16-31-29-14-13-27-24-28(19-21-37(27,4)32(29)20-22-38(30,31)5)45-36(44)39-23-8-6-7-12-35(43)46-40-33(41)17-18-34(40)42/h13,17-18,25-26,28-32,41-42H,6-12,14-16,19-24H2,1-5H3,(H,39,44)/t26-,28+,29?,30-,31?,32?,37+,38-/m1/s1
• InChIKey: OTVWXEUSTROXCM-XKAXVPOMSA-N
• XLogP: 8.55
• TPSA: 110.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.91
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoate (CID 123945351) is (2,5-dihydroxypyrrol-1-yl) 6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoate is CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OC(=O)NCCCCCC(=O)On5c(O)ccc5O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoate?

The InChIKey is OTVWXEUSTROXCM-XKAXVPOMSA-N. The full InChI is InChI=1S/C38H60N2O6/c1-25(2)10-9-11-26(3)30-15-16-31-29-14-13-27-24-28(19-21-37(27,4)32(29)20-22-38(30,31)5)45-36(44)39-23-8-6-7-12-35(43)46-40-33(41)17-18-34(40)42/h13,17-18,25-26,28-32,41-42H,6-12,14-16,19-24H2,1-5H3,(H,39,44)/t26-,28+,29?,30-,31?,32?,37+,38-/m1/s1.

What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoate?

(2,5-dihydroxypyrrol-1-yl) 6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoate has a molecular weight of 640.91 g/mol, XLogP of 8.55, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) 6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoate is sourced from PubChem (CID 123945351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).