(3R,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[2-(2-aminoethylamino)ethylamino]-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

C28H53N3O3 — CID 170407513

IUPAC(3R,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[2-(2-aminoethylamino)ethylamino]-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
SMILESC[C@H](CCC(O)NCCNCCN)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H53N3O3/c1-18(4-7-25(34)31-15-14-30-13-12-29)21-5-6-22-26-23(9-11-28(21,22)3)27(2)10-8-20(32)16-19(27)17-24(26)33/h18-26,30-34H,4-17,29H2,1-3H3/t18-,19+,20-,21-,22+,23+,24+,25?,26+,27+,28-/m1/s1
InChIKeyJKHHOABOAWHRQQ-GCHCYSPBSA-N
MW479.75 g/mol
LogP2.85
Rot. Bonds10

About (3R,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[2-(2-aminoethylamino)ethylamino]-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

(3R,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[2-(2-aminoethylamino)ethylamino]-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (PubChem CID 170407513) has the molecular formula C28H53N3O3 and a molecular weight of 479.75 g/mol. Its IUPAC name is (3R,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[2-(2-aminoethylamino)ethylamino]-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.

Molecular Properties

Compound Name(3R,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[2-(2-aminoethylamino)ethylamino]-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
PubChem CID170407513
Molecular FormulaC28H53N3O3
Molecular Weight479.75 g/mol
Exact Mass479.41
IUPAC Name(3R,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[2-(2-aminoethylamino)ethylamino]-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
SMILESC[C@H](CCC(O)NCCNCCN)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H53N3O3/c1-18(4-7-25(34)31-15-14-30-13-12-29)21-5-6-22-26-23(9-11-28(21,22)3)27(2)10-8-20(32)16-19(27)17-24(26)33/h18-26,30-34H,4-17,29H2,1-3H3/t18-,19+,20-,21-,22+,23+,24+,25?,26+,27+,28-/m1/s1
InChIKeyJKHHOABOAWHRQQ-GCHCYSPBSA-N
XLogP2.85
TPSA110.77 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.75
LogP ≤ 52.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3R,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[2-(2-aminoethylamino)ethylamino]-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol with MolForge

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Related Compounds

(3R,17R)-10,13-dimethyl-17-(5-methylhexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 59305823
(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 90142459
4-[(3R,5S,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanal
CID 89145139
(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(3-hydroxypropyl)pentanamide
CID 102478051
(4S)-4-[(3S,5R,7R,8S,9R,10S,13S,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanehydrazide
CID 124916341
(5S,7R,10S,13R)-17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 168842001
(3R,5S,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 126582633
(3S,5R,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 5284190
2-aminoacetic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 68646300
(6R)-6-[(3R,5R,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-methylheptanoic acid
CID 52931526
(6R)-6-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-methylheptanoic acid
CID 5284235
(6R)-6-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-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-methylheptanoate
CID 20848940

Frequently Asked Questions

What is the IUPAC name of (3R,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[2-(2-aminoethylamino)ethylamino]-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
The IUPAC name of (3R,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[2-(2-aminoethylamino)ethylamino]-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (CID 170407513) is (3R,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[2-(2-aminoethylamino)ethylamino]-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.
What is the SMILES notation for (3R,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[2-(2-aminoethylamino)ethylamino]-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
The canonical SMILES for (3R,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[2-(2-aminoethylamino)ethylamino]-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is C[C@H](CCC(O)NCCNCCN)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3R,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[2-(2-aminoethylamino)ethylamino]-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
The InChIKey is JKHHOABOAWHRQQ-GCHCYSPBSA-N. The full InChI is InChI=1S/C28H53N3O3/c1-18(4-7-25(34)31-15-14-30-13-12-29)21-5-6-22-26-23(9-11-28(21,22)3)27(2)10-8-20(32)16-19(27)17-24(26)33/h18-26,30-34H,4-17,29H2,1-3H3/t18-,19+,20-,21-,22+,23+,24+,25?,26+,27+,28-/m1/s1.
What are the key properties of (3R,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[2-(2-aminoethylamino)ethylamino]-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
(3R,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[2-(2-aminoethylamino)ethylamino]-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol has a molecular weight of 479.75 g/mol, XLogP of 2.85, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[2-(2-aminoethylamino)ethylamino]-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is sourced from PubChem (CID 170407513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).