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

C37H65NO4 — CID 166658868

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

[(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[bis[(2R)-2-hydroxypropyl]amino]butanoate (PubChem CID 166658868) has the molecular formula C37H65NO4 and a molecular weight of 587.93 g/mol. Its IUPAC name is [(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[bis[(2R)-2-hydroxypropyl]amino]butanoate.

Molecular Properties

• Compound Name: [(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[bis[(2R)-2-hydroxypropyl]amino]butanoate
• PubChem CID: 166658868
• Molecular Formula: C37H65NO4
• Molecular Weight: 587.93 g/mol
• Exact Mass: 587.49
• IUPAC Name: [(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[bis[(2R)-2-hydroxypropyl]amino]butanoate
• SMILES: CC(C)CCCC(C)[C@H]1CCC2C3CC=C4C[C@@H](OC(=O)CCCN(C[C@@H](C)O)C[C@@H](C)O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C37H65NO4/c1-25(2)10-8-11-26(3)32-15-16-33-31-14-13-29-22-30(17-19-36(29,6)34(31)18-20-37(32,33)7)42-35(41)12-9-21-38(23-27(4)39)24-28(5)40/h13,25-28,30-34,39-40H,8-12,14-24H2,1-7H3/t26?,27-,28-,30+,31?,32-,33?,34?,36+,37-/m1/s1
• InChIKey: LDCABLQIALIACX-PUEMDAEESA-N
• XLogP: 7.78
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.93
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[bis[(2R)-2-hydroxypropyl]amino]butanoate (CID 166658868) is [(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[bis[(2R)-2-hydroxypropyl]amino]butanoate.

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

The canonical SMILES for [(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[bis[(2R)-2-hydroxypropyl]amino]butanoate is CC(C)CCCC(C)[C@H]1CCC2C3CC=C4C[C@@H](OC(=O)CCCN(C[C@@H](C)O)C[C@@H](C)O)CC[C@]4(C)C3CC[C@@]21C.

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

The InChIKey is LDCABLQIALIACX-PUEMDAEESA-N. The full InChI is InChI=1S/C37H65NO4/c1-25(2)10-8-11-26(3)32-15-16-33-31-14-13-29-22-30(17-19-36(29,6)34(31)18-20-37(32,33)7)42-35(41)12-9-21-38(23-27(4)39)24-28(5)40/h13,25-28,30-34,39-40H,8-12,14-24H2,1-7H3/t26?,27-,28-,30+,31?,32-,33?,34?,36+,37-/m1/s1.

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

[(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[bis[(2R)-2-hydroxypropyl]amino]butanoate has a molecular weight of 587.93 g/mol, XLogP of 7.78, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[bis[(2R)-2-hydroxypropyl]amino]butanoate is sourced from PubChem (CID 166658868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).