(3R,5R,10S,13R,17R)-3-[3-[4-[3-(benzylamino)propylamino]butylamino]propylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol

C44H78N4O — CID 160591976

About (3R,5R,10S,13R,17R)-3-[3-[4-[3-(benzylamino)propylamino]butylamino]propylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol

(3R,5R,10S,13R,17R)-3-[3-[4-[3-(benzylamino)propylamino]butylamino]propylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol (PubChem CID 160591976) has the molecular formula C44H78N4O and a molecular weight of 679.13 g/mol. Its IUPAC name is (3R,5R,10S,13R,17R)-3-[3-[4-[3-(benzylamino)propylamino]butylamino]propylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol.

Molecular Properties

• Compound Name: (3R,5R,10S,13R,17R)-3-[3-[4-[3-(benzylamino)propylamino]butylamino]propylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
• PubChem CID: 160591976
• Molecular Formula: C44H78N4O
• Molecular Weight: 679.13 g/mol
• Exact Mass: 678.62
• IUPAC Name: (3R,5R,10S,13R,17R)-3-[3-[4-[3-(benzylamino)propylamino]butylamino]propylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CCC2C3C(O)C[C@H]4C[C@H](NCCCNCCCCNCCCNCc5ccccc5)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C44H78N4O/c1-33(2)14-11-15-34(3)38-18-19-39-42-40(21-23-44(38,39)5)43(4)22-20-37(30-36(43)31-41(42)49)48-29-13-27-46-25-10-9-24-45-26-12-28-47-32-35-16-7-6-8-17-35/h6-8,16-17,33-34,36-42,45-49H,9-15,18-32H2,1-5H3/t34-,36-,37-,38-,39?,40?,41?,42?,43+,44-/m1/s1
• InChIKey: PMZSHEWKOCPABB-UEHXTNLZSA-N
• XLogP: 8.57
• TPSA: 68.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.13
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,5R,10S,13R,17R)-3-[3-[4-[3-(benzylamino)propylamino]butylamino]propylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol (CID 160591976) is (3R,5R,10S,13R,17R)-3-[3-[4-[3-(benzylamino)propylamino]butylamino]propylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol.

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

The canonical SMILES for (3R,5R,10S,13R,17R)-3-[3-[4-[3-(benzylamino)propylamino]butylamino]propylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol is CC(C)CCC[C@@H](C)[C@H]1CCC2C3C(O)C[C@H]4C[C@H](NCCCNCCCCNCCCNCc5ccccc5)CC[C@]4(C)C3CC[C@@]21C.

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

The InChIKey is PMZSHEWKOCPABB-UEHXTNLZSA-N. The full InChI is InChI=1S/C44H78N4O/c1-33(2)14-11-15-34(3)38-18-19-39-42-40(21-23-44(38,39)5)43(4)22-20-37(30-36(43)31-41(42)49)48-29-13-27-46-25-10-9-24-45-26-12-28-47-32-35-16-7-6-8-17-35/h6-8,16-17,33-34,36-42,45-49H,9-15,18-32H2,1-5H3/t34-,36-,37-,38-,39?,40?,41?,42?,43+,44-/m1/s1.

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

(3R,5R,10S,13R,17R)-3-[3-[4-[3-(benzylamino)propylamino]butylamino]propylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol has a molecular weight of 679.13 g/mol, XLogP of 8.57, 21 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,10S,13R,17R)-3-[3-[4-[3-(benzylamino)propylamino]butylamino]propylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol is sourced from PubChem (CID 160591976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).