(3R,5S,7S,10S,13S,17R)-17-(4-amino-2-methylbutan-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

C24H43NO2 — CID 166684324

IUPAC(3R,5S,7S,10S,13S,17R)-17-(4-amino-2-methylbutan-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
SMILESCC(C)(CCN)[C@H]1CCC2C3C(O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C24H43NO2/c1-22(2,11-12-25)20-6-5-17-21-18(8-10-24(17,20)4)23(3)9-7-16(26)13-15(23)14-19(21)27/h15-21,26-27H,5-14,25H2,1-4H3/t15-,16+,17?,18?,19?,20+,21?,23-,24-/m0/s1
InChIKeyJAMOYIJOKUSAKN-ZHBQKXOHSA-N
MW377.61 g/mol
LogP4.35
Rot. Bonds3

About (3R,5S,7S,10S,13S,17R)-17-(4-amino-2-methylbutan-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,10S,13S,17R)-17-(4-amino-2-methylbutan-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 166684324) has the molecular formula C24H43NO2 and a molecular weight of 377.61 g/mol. Its IUPAC name is (3R,5S,7S,10S,13S,17R)-17-(4-amino-2-methylbutan-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,10S,13S,17R)-17-(4-amino-2-methylbutan-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 CID166684324
Molecular FormulaC24H43NO2
Molecular Weight377.61 g/mol
Exact Mass377.33
IUPAC Name(3R,5S,7S,10S,13S,17R)-17-(4-amino-2-methylbutan-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
SMILESCC(C)(CCN)[C@H]1CCC2C3C(O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C24H43NO2/c1-22(2,11-12-25)20-6-5-17-21-18(8-10-24(17,20)4)23(3)9-7-16(26)13-15(23)14-19(21)27/h15-21,26-27H,5-14,25H2,1-4H3/t15-,16+,17?,18?,19?,20+,21?,23-,24-/m0/s1
InChIKeyJAMOYIJOKUSAKN-ZHBQKXOHSA-N
XLogP4.35
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.61
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3R,5S,7S,10S,13S,17R)-17-(4-amino-2-methylbutan-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

(3S,10S,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 24893786
6-[(3S,5R,7R,10S,13S)-3-[3-(4-aminobutylamino)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]-2,6-dimethylheptane-3-sulfonic acid
CID 138728741
(3R)-17-ethenyl-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 139309452
(3S,5S,10S,13S,16R,17S)-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 158987058
(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
(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
methyl 3-[(3R,5S,7S,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]propanoate
CID 130196937
(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
(8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 175859074
methyl 4-(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-methylpentanoate
CID 73408913
(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
(3R,5R,7S,8R,9S,10S,13S,14S,16R,17S)-10,13-dimethyl-16-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 57386176

Frequently Asked Questions

What is the IUPAC name of (3R,5S,7S,10S,13S,17R)-17-(4-amino-2-methylbutan-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,10S,13S,17R)-17-(4-amino-2-methylbutan-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 166684324) is (3R,5S,7S,10S,13S,17R)-17-(4-amino-2-methylbutan-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,10S,13S,17R)-17-(4-amino-2-methylbutan-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,10S,13S,17R)-17-(4-amino-2-methylbutan-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 CC(C)(CCN)[C@H]1CCC2C3C(O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (3R,5S,7S,10S,13S,17R)-17-(4-amino-2-methylbutan-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 JAMOYIJOKUSAKN-ZHBQKXOHSA-N. The full InChI is InChI=1S/C24H43NO2/c1-22(2,11-12-25)20-6-5-17-21-18(8-10-24(17,20)4)23(3)9-7-16(26)13-15(23)14-19(21)27/h15-21,26-27H,5-14,25H2,1-4H3/t15-,16+,17?,18?,19?,20+,21?,23-,24-/m0/s1.
What are the key properties of (3R,5S,7S,10S,13S,17R)-17-(4-amino-2-methylbutan-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,10S,13S,17R)-17-(4-amino-2-methylbutan-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 377.61 g/mol, XLogP of 4.35, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,7S,10S,13S,17R)-17-(4-amino-2-methylbutan-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 166684324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).