(3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol

C37H72N4O2 — CID 137441182

IUPAC(3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
SMILESCC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](NCCCNCCCCNCCCN)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C37H72N4O2/c1-27(2)11-8-12-28(3)31-13-14-32-30-25-34(41-24-10-23-40-21-7-6-20-39-22-9-19-38)37(43)26-29(42)15-18-36(37,5)33(30)16-17-35(31,32)4/h27-34,39-43H,6-26,38H2,1-5H3/t28?,29-,30-,31+,32-,33-,34+,35+,36+,37-/m0/s1
InChIKeyDYROMGAQKQJPBK-DRQASETISA-N
MW605.01 g/mol
LogP5.85
Rot. Bonds18

About (3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol

(3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol (PubChem CID 137441182) has the molecular formula C37H72N4O2 and a molecular weight of 605.01 g/mol. Its IUPAC name is (3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol.

Molecular Properties

Compound Name(3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
PubChem CID137441182
Molecular FormulaC37H72N4O2
Molecular Weight605.01 g/mol
Exact Mass604.57
IUPAC Name(3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
SMILESCC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](NCCCNCCCCNCCCN)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C37H72N4O2/c1-27(2)11-8-12-28(3)31-13-14-32-30-25-34(41-24-10-23-40-21-7-6-20-39-22-9-19-38)37(43)26-29(42)15-18-36(37,5)33(30)16-17-35(31,32)4/h27-34,39-43H,6-26,38H2,1-5H3/t28?,29-,30-,31+,32-,33-,34+,35+,36+,37-/m0/s1
InChIKeyDYROMGAQKQJPBK-DRQASETISA-N
XLogP5.85
TPSA102.57 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500605.01
LogP ≤ 55.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol with MolForge

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Related Compounds

(3S,5R,9S,14S)-6-(3-aminopropylamino)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 168930755
(3S,5R,6R)-6-(ethylamino)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 56960432
(3S,6R,10R,13R,17R)-6-[8-(3-aminopropylamino)octylamino]-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-3-ol
CID 157155494
(5R,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 51055751
(3S,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 54516033
(3S,5R,6S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 11888185
(3S,5R,6R,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 2752860
(3R,5S,6R,10R,13R)-3-[3-[4-(3-aminopropylamino)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-6-ol
CID 138742196
(3R)-3-[3-[4-(3-aminopropylamino)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-6-ol
CID 90057768
(3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-(77Br)bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 162480762
(3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-fluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 15053841
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-propoxy-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 57179331

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol?
The IUPAC name of (3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol (CID 137441182) is (3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol.
What is the SMILES notation for (3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol?
The canonical SMILES for (3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol is CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](NCCCNCCCCNCCCN)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol?
The InChIKey is DYROMGAQKQJPBK-DRQASETISA-N. The full InChI is InChI=1S/C37H72N4O2/c1-27(2)11-8-12-28(3)31-13-14-32-30-25-34(41-24-10-23-40-21-7-6-20-39-22-9-19-38)37(43)26-29(42)15-18-36(37,5)33(30)16-17-35(31,32)4/h27-34,39-43H,6-26,38H2,1-5H3/t28?,29-,30-,31+,32-,33-,34+,35+,36+,37-/m0/s1.
What are the key properties of (3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol?
(3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol has a molecular weight of 605.01 g/mol, XLogP of 5.85, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol is sourced from PubChem (CID 137441182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).