(3S,5R,6R,10R,13R)-6-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5-diol

C34H63N3O2 — CID 46845956

About (3S,5R,6R,10R,13R)-6-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5-diol

(3S,5R,6R,10R,13R)-6-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5-diol (PubChem CID 46845956) has the molecular formula C34H63N3O2 and a molecular weight of 545.90 g/mol. Its IUPAC name is (3S,5R,6R,10R,13R)-6-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5-diol.

Molecular Properties

• Compound Name: (3S,5R,6R,10R,13R)-6-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5-diol
• PubChem CID: 46845956
• Molecular Formula: C34H63N3O2
• Molecular Weight: 545.90 g/mol
• Exact Mass: 545.49
• IUPAC Name: (3S,5R,6R,10R,13R)-6-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5-diol
• SMILES: CC(C)CCCC(C)C1CCC2C3=C[C@@H](NCCCNCCCCN)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C34H63N3O2/c1-24(2)10-8-11-25(3)28-12-13-29-27-22-31(37-21-9-20-36-19-7-6-18-35)34(39)23-26(38)14-17-33(34,5)30(27)15-16-32(28,29)4/h22,24-26,28-31,36-39H,6-21,23,35H2,1-5H3/t25?,26-,28?,29?,30?,31+,32+,33+,34-/m0/s1
• InChIKey: BLYVUYZBUKXNDE-XWRCICNZSA-N
• XLogP: 5.79
• TPSA: 90.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.90
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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 (3S,5R,6R,10R,13R)-6-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5-diol?

The IUPAC name of (3S,5R,6R,10R,13R)-6-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5-diol (CID 46845956) is (3S,5R,6R,10R,13R)-6-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5-diol.

What is the SMILES notation for (3S,5R,6R,10R,13R)-6-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5-diol?

The canonical SMILES for (3S,5R,6R,10R,13R)-6-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5-diol is CC(C)CCCC(C)C1CCC2C3=C[C@@H](NCCCNCCCCN)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of (3S,5R,6R,10R,13R)-6-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5-diol?

The InChIKey is BLYVUYZBUKXNDE-XWRCICNZSA-N. The full InChI is InChI=1S/C34H63N3O2/c1-24(2)10-8-11-25(3)28-12-13-29-27-22-31(37-21-9-20-36-19-7-6-18-35)34(39)23-26(38)14-17-33(34,5)30(27)15-16-32(28,29)4/h22,24-26,28-31,36-39H,6-21,23,35H2,1-5H3/t25?,26-,28?,29?,30?,31+,32+,33+,34-/m0/s1.

What are the key properties of (3S,5R,6R,10R,13R)-6-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5-diol?

(3S,5R,6R,10R,13R)-6-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5-diol has a molecular weight of 545.90 g/mol, XLogP of 5.79, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,6R,10R,13R)-6-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5-diol is sourced from PubChem (CID 46845956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).