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

C25H42N4O2 — CID 146659897

IUPAC(3R,5R,8R,9R,10S,13S,14S,16R,17R)-3-ethyl-13-methyl-17-[(2R)-1-(5-methyltetrazol-2-yl)propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
SMILESCC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@@H](C)Cn4nnc(C)n4)[C@H](O)C[C@@H]32)C1
InChIInChI=1S/C25H42N4O2/c1-5-25(31)11-9-18-17(13-25)6-7-20-19(18)8-10-24(4)21(20)12-22(30)23(24)15(2)14-29-27-16(3)26-28-29/h15,17-23,30-31H,5-14H2,1-4H3/t15-,17+,18-,19+,20+,21-,22+,23-,24-,25+/m0/s1
InChIKeyQFNIRWKMDXDLRK-QXQVHLCDSA-N
MW430.64 g/mol
LogP4.00
Rot. Bonds4

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

(3R,5R,8R,9R,10S,13S,14S,16R,17R)-3-ethyl-13-methyl-17-[(2R)-1-(5-methyltetrazol-2-yl)propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol (PubChem CID 146659897) has the molecular formula C25H42N4O2 and a molecular weight of 430.64 g/mol. Its IUPAC name is (3R,5R,8R,9R,10S,13S,14S,16R,17R)-3-ethyl-13-methyl-17-[(2R)-1-(5-methyltetrazol-2-yl)propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol.

Molecular Properties

Compound Name(3R,5R,8R,9R,10S,13S,14S,16R,17R)-3-ethyl-13-methyl-17-[(2R)-1-(5-methyltetrazol-2-yl)propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
PubChem CID146659897
Molecular FormulaC25H42N4O2
Molecular Weight430.64 g/mol
Exact Mass430.33
IUPAC Name(3R,5R,8R,9R,10S,13S,14S,16R,17R)-3-ethyl-13-methyl-17-[(2R)-1-(5-methyltetrazol-2-yl)propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
SMILESCC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@@H](C)Cn4nnc(C)n4)[C@H](O)C[C@@H]32)C1
InChIInChI=1S/C25H42N4O2/c1-5-25(31)11-9-18-17(13-25)6-7-20-19(18)8-10-24(4)21(20)12-22(30)23(24)15(2)14-29-27-16(3)26-28-29/h15,17-23,30-31H,5-14H2,1-4H3/t15-,17+,18-,19+,20+,21-,22+,23-,24-,25+/m0/s1
InChIKeyQFNIRWKMDXDLRK-QXQVHLCDSA-N
XLogP4.00
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.64
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3R,5S,8R,9R,10S,13S,14S,17R)-3-ethyl-13-methyl-17-[(2R)-1-(5-methyltetrazol-2-yl)propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146628610
1-[(3R,5S,9R,10S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-2-yl)ethanone
CID 163618994
1-[(1S,4aS,4bR,6aS,8R,10aS,10bR,12aS)-8-hydroxy-8-(methoxymethyl)-12a-methyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]-2-(5-methyltetrazol-2-yl)ethanone
CID 156632645
(3S,5S,8R,9R,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134451674
[(6R)-6-[(3S,5S,8R,9R,10S,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] benzoate
CID 139401182
1-[3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-2-yl)ethanone
CID 164601326
2-(5-methyltetrazol-2-yl)-1-(3,3,13,15-tetramethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 167106188
(3R,5S,8R,9R,10S,13S,14S,17R)-3,13-dimethyl-17-[(2R)-1-(triazol-2-yl)propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146628576
(3S,5S,8R,9R,10S,13S,14S,17R)-3-ethyl-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134455069
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(6-fluorobenzotriazol-1-yl)ethanone
CID 86296015
(3S,5R,8R,9R,10S,13S,14S)-3-ethyl-17-ethylidene-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 158406878
1-[(3R,5R,8R,10S,13S,17S)-15-(fluoromethyl)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-2-yl)ethanone
CID 139408014

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9R,10S,13S,14S,16R,17R)-3-ethyl-13-methyl-17-[(2R)-1-(5-methyltetrazol-2-yl)propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol?
The IUPAC name of (3R,5R,8R,9R,10S,13S,14S,16R,17R)-3-ethyl-13-methyl-17-[(2R)-1-(5-methyltetrazol-2-yl)propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol (CID 146659897) is (3R,5R,8R,9R,10S,13S,14S,16R,17R)-3-ethyl-13-methyl-17-[(2R)-1-(5-methyltetrazol-2-yl)propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol.
What is the SMILES notation for (3R,5R,8R,9R,10S,13S,14S,16R,17R)-3-ethyl-13-methyl-17-[(2R)-1-(5-methyltetrazol-2-yl)propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol?
The canonical SMILES for (3R,5R,8R,9R,10S,13S,14S,16R,17R)-3-ethyl-13-methyl-17-[(2R)-1-(5-methyltetrazol-2-yl)propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol is CC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@@H](C)Cn4nnc(C)n4)[C@H](O)C[C@@H]32)C1.
What is the InChIKey of (3R,5R,8R,9R,10S,13S,14S,16R,17R)-3-ethyl-13-methyl-17-[(2R)-1-(5-methyltetrazol-2-yl)propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol?
The InChIKey is QFNIRWKMDXDLRK-QXQVHLCDSA-N. The full InChI is InChI=1S/C25H42N4O2/c1-5-25(31)11-9-18-17(13-25)6-7-20-19(18)8-10-24(4)21(20)12-22(30)23(24)15(2)14-29-27-16(3)26-28-29/h15,17-23,30-31H,5-14H2,1-4H3/t15-,17+,18-,19+,20+,21-,22+,23-,24-,25+/m0/s1.
What are the key properties of (3R,5R,8R,9R,10S,13S,14S,16R,17R)-3-ethyl-13-methyl-17-[(2R)-1-(5-methyltetrazol-2-yl)propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol?
(3R,5R,8R,9R,10S,13S,14S,16R,17R)-3-ethyl-13-methyl-17-[(2R)-1-(5-methyltetrazol-2-yl)propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol has a molecular weight of 430.64 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9R,10S,13S,14S,16R,17R)-3-ethyl-13-methyl-17-[(2R)-1-(5-methyltetrazol-2-yl)propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol is sourced from PubChem (CID 146659897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).