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

C34H63N3O2 — CID 137352961

IUPAC(3R,6R,9S,10R,13R,14R,17R)-6-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](NCCCNCCCCN)C4C[C@@H](O)CC(O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H63N3O2/c1-23(2)10-8-11-24(3)27-12-13-28-26-22-31(37-19-9-18-36-17-7-6-16-35)30-20-25(38)21-32(39)34(30,5)29(26)14-15-33(27,28)4/h22-25,27-32,36-39H,6-21,35H2,1-5H3/t24-,25-,27-,28+,29+,30?,31-,32?,33-,34-/m1/s1
InChIKeyXZDVBTCKNHJHNJ-XJHMAPRJSA-N
MW545.90 g/mol
LogP5.65
Rot. Bonds14

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

(3R,6R,9S,10R,13R,14R,17R)-6-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol (PubChem CID 137352961) has the molecular formula C34H63N3O2 and a molecular weight of 545.90 g/mol. Its IUPAC name is (3R,6R,9S,10R,13R,14R,17R)-6-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol.

Molecular Properties

Compound Name(3R,6R,9S,10R,13R,14R,17R)-6-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
PubChem CID137352961
Molecular FormulaC34H63N3O2
Molecular Weight545.90 g/mol
Exact Mass545.49
IUPAC Name(3R,6R,9S,10R,13R,14R,17R)-6-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](NCCCNCCCCN)C4C[C@@H](O)CC(O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H63N3O2/c1-23(2)10-8-11-24(3)27-12-13-28-26-22-31(37-19-9-18-36-17-7-6-16-35)30-20-25(38)21-32(39)34(30,5)29(26)14-15-33(27,28)4/h22-25,27-32,36-39H,6-21,35H2,1-5H3/t24-,25-,27-,28+,29+,30?,31-,32?,33-,34-/m1/s1
InChIKeyXZDVBTCKNHJHNJ-XJHMAPRJSA-N
XLogP5.65
TPSA90.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.90
LogP ≤ 55.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(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
(3S,7R,8S,9S,10R,13R,14S,17R)-7-[3-(4-aminobutylamino)propylamino]-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-ol
CID 11330008
(3S,5S,10S,13R,17R)-3-[4-(4-aminobutylamino)butylamino]-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 157390578
(3S,5R,7R,10S,13R,17R)-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-7-ol
CID 121399458
(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
(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
(3S,5R,7R,10S,13R)-3-(4-aminobutylamino)-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 134255518
(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
(3S,5R,7R,10S,13R,17R)-3-[(3-aminopropylamino)methyl]-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 134255436
(3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 170325755
(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
(6R)-6-[(3S,5R,10S,13R,17R)-3-[3-(8-aminooctylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
CID 167617723

Frequently Asked Questions

What is the IUPAC name of (3R,6R,9S,10R,13R,14R,17R)-6-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol?
The IUPAC name of (3R,6R,9S,10R,13R,14R,17R)-6-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol (CID 137352961) is (3R,6R,9S,10R,13R,14R,17R)-6-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol.
What is the SMILES notation for (3R,6R,9S,10R,13R,14R,17R)-6-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol?
The canonical SMILES for (3R,6R,9S,10R,13R,14R,17R)-6-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](NCCCNCCCCN)C4C[C@@H](O)CC(O)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3R,6R,9S,10R,13R,14R,17R)-6-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol?
The InChIKey is XZDVBTCKNHJHNJ-XJHMAPRJSA-N. The full InChI is InChI=1S/C34H63N3O2/c1-23(2)10-8-11-24(3)27-12-13-28-26-22-31(37-19-9-18-36-17-7-6-16-35)30-20-25(38)21-32(39)34(30,5)29(26)14-15-33(27,28)4/h22-25,27-32,36-39H,6-21,35H2,1-5H3/t24-,25-,27-,28+,29+,30?,31-,32?,33-,34-/m1/s1.
What are the key properties of (3R,6R,9S,10R,13R,14R,17R)-6-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol?
(3R,6R,9S,10R,13R,14R,17R)-6-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol has a molecular weight of 545.90 g/mol, XLogP of 5.65, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,9S,10R,13R,14R,17R)-6-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol is sourced from PubChem (CID 137352961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).