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

C53H90N8O4 — CID 158032280

IUPAC(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-4-(2H-tetrazol-5-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol;(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R,4S)-4-(2H-tetrazol-5-yl)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
SMILESCC[C@H]1C(O)C2C3CC[C@H]([C@H](C)CCc4nn[nH]n4)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)C[C@@H]12.CC[C@H]1C(O)C2C3CC[C@H]([C@H](C)C[C@H](C)c4nn[nH]n4)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C27H46N4O2.C26H44N4O2/c1-6-18-22-14-17(32)9-11-27(22,5)21-10-12-26(4)19(7-8-20(26)23(21)24(18)33)15(2)13-16(3)25-28-30-31-29-25;1-5-17-21-14-16(31)10-12-26(21,4)20-11-13-25(3)18(7-8-19(25)23(20)24(17)32)15(2)6-9-22-27-29-30-28-22/h15-24,32-33H,6-14H2,1-5H3,(H,28,29,30,31);15-21,23-24,31-32H,5-14H2,1-4H3,(H,27,28,29,30)/t15-,16+,17-,18-,19-,20?,21?,22+,23?,24?,26-,27-;15-,16-,17-,18-,19?,20?,21+,23?,24?,25-,26-/m11/s1
InChIKeyFHIAYVREAMBOJZ-NMPPMWKGSA-N
MW903.35 g/mol
LogP9.35
Rot. Bonds10

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

(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-4-(2H-tetrazol-5-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol;(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R,4S)-4-(2H-tetrazol-5-yl)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 (PubChem CID 158032280) has the molecular formula C53H90N8O4 and a molecular weight of 903.35 g/mol. Its IUPAC name is (3R,5S,6R,7R,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-4-(2H-tetrazol-5-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol;(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R,4S)-4-(2H-tetrazol-5-yl)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.

Molecular Properties

Compound Name(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-4-(2H-tetrazol-5-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol;(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R,4S)-4-(2H-tetrazol-5-yl)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
PubChem CID158032280
Molecular FormulaC53H90N8O4
Molecular Weight903.35 g/mol
Exact Mass902.71
IUPAC Name(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-4-(2H-tetrazol-5-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol;(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R,4S)-4-(2H-tetrazol-5-yl)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
SMILESCC[C@H]1C(O)C2C3CC[C@H]([C@H](C)CCc4nn[nH]n4)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)C[C@@H]12.CC[C@H]1C(O)C2C3CC[C@H]([C@H](C)C[C@H](C)c4nn[nH]n4)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C27H46N4O2.C26H44N4O2/c1-6-18-22-14-17(32)9-11-27(22,5)21-10-12-26(4)19(7-8-20(26)23(21)24(18)33)15(2)13-16(3)25-28-30-31-29-25;1-5-17-21-14-16(31)10-12-26(21,4)20-11-13-25(3)18(7-8-19(25)23(20)24(17)32)15(2)6-9-22-27-29-30-28-22/h15-24,32-33H,6-14H2,1-5H3,(H,28,29,30,31);15-21,23-24,31-32H,5-14H2,1-4H3,(H,27,28,29,30)/t15-,16+,17-,18-,19-,20?,21?,22+,23?,24?,26-,27-;15-,16-,17-,18-,19?,20?,21+,23?,24?,25-,26-/m11/s1
InChIKeyFHIAYVREAMBOJZ-NMPPMWKGSA-N
XLogP9.35
TPSA189.84 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.35
LogP ≤ 59.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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

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Related Compounds

(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-5-(2H-tetrazol-5-yl)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 121355130
(3R,5S,6R,10S,12S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R,4S)-4-methyl-5-(2H-tetrazol-5-yl)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 157163331
(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butan-2-yl]-6-ethyl-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 130352274
(3R,6R,7R,9S,10R,14S,17R)-6-ethyl-17-[(2R)-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 121369085
(3R,5S,6R,10S,13R)-6-ethyl-17-[(2R)-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 161157528
(3R,5S,6R,7S,8S,9S,10S,13R,14S,17R)-6-ethyl-17-[(2R)-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 129315285
(3S,5S,6R,7S,10S,17R)-6-ethyl-17-[(2R)-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 118549196
[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]butyl]urea
CID 121369761
(3S,5S,6R,7R,10S,13R,17R)-17-[(2R)-butan-2-yl]-6-ethyl-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 130196889
(4R)-4-[(3S,5S,6R,10S,13R,17R)-6-ethyl-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 129315228
5-[(3R)-3-[(3R,5S,6R,7R,10S,13R)-6-ethyl-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]butyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 134319336
(4R)-4-[(3R,6R,10S,13R)-6-ethyl-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 130449914

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6R,7R,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-4-(2H-tetrazol-5-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol;(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R,4S)-4-(2H-tetrazol-5-yl)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?
The IUPAC name of (3R,5S,6R,7R,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-4-(2H-tetrazol-5-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol;(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R,4S)-4-(2H-tetrazol-5-yl)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 158032280) is (3R,5S,6R,7R,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-4-(2H-tetrazol-5-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol;(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R,4S)-4-(2H-tetrazol-5-yl)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.
What is the SMILES notation for (3R,5S,6R,7R,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-4-(2H-tetrazol-5-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol;(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R,4S)-4-(2H-tetrazol-5-yl)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?
The canonical SMILES for (3R,5S,6R,7R,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-4-(2H-tetrazol-5-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol;(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R,4S)-4-(2H-tetrazol-5-yl)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 is CC[C@H]1C(O)C2C3CC[C@H]([C@H](C)CCc4nn[nH]n4)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)C[C@@H]12.CC[C@H]1C(O)C2C3CC[C@H]([C@H](C)C[C@H](C)c4nn[nH]n4)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)C[C@@H]12.
What is the InChIKey of (3R,5S,6R,7R,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-4-(2H-tetrazol-5-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol;(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R,4S)-4-(2H-tetrazol-5-yl)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?
The InChIKey is FHIAYVREAMBOJZ-NMPPMWKGSA-N. The full InChI is InChI=1S/C27H46N4O2.C26H44N4O2/c1-6-18-22-14-17(32)9-11-27(22,5)21-10-12-26(4)19(7-8-20(26)23(21)24(18)33)15(2)13-16(3)25-28-30-31-29-25;1-5-17-21-14-16(31)10-12-26(21,4)20-11-13-25(3)18(7-8-19(25)23(20)24(17)32)15(2)6-9-22-27-29-30-28-22/h15-24,32-33H,6-14H2,1-5H3,(H,28,29,30,31);15-21,23-24,31-32H,5-14H2,1-4H3,(H,27,28,29,30)/t15-,16+,17-,18-,19-,20?,21?,22+,23?,24?,26-,27-;15-,16-,17-,18-,19?,20?,21+,23?,24?,25-,26-/m11/s1.
What are the key properties of (3R,5S,6R,7R,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-4-(2H-tetrazol-5-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol;(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R,4S)-4-(2H-tetrazol-5-yl)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?
(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-4-(2H-tetrazol-5-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol;(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R,4S)-4-(2H-tetrazol-5-yl)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 has a molecular weight of 903.35 g/mol, XLogP of 9.35, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6R,7R,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-4-(2H-tetrazol-5-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol;(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R,4S)-4-(2H-tetrazol-5-yl)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 is sourced from PubChem (CID 158032280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).