(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

C28H48N4O3 — CID 157163331

IUPAC(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
SMILESCC[C@H]1C(O)C2C3CC[C@H]([C@H](C)C[C@H](C)Cc4nn[nH]n4)[C@@]3(C)[C@@H](O)CC2[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C28H48N4O3/c1-6-18-21-13-17(33)9-10-27(21,4)22-14-23(34)28(5)19(7-8-20(28)25(22)26(18)35)16(3)11-15(2)12-24-29-31-32-30-24/h15-23,25-26,33-35H,6-14H2,1-5H3,(H,29,30,31,32)/t15-,16+,17+,18+,19+,20?,21-,22?,23-,25?,26?,27-,28+/m0/s1
InChIKeyVXOBCOZQVORGOL-UPDLMGIMSA-N
MW488.72 g/mol
LogP4.00
Rot. Bonds6

About (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

(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 (PubChem CID 157163331) has the molecular formula C28H48N4O3 and a molecular weight of 488.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157163331
Molecular FormulaC28H48N4O3
Molecular Weight488.72 g/mol
Exact Mass488.37
IUPAC Name(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
SMILESCC[C@H]1C(O)C2C3CC[C@H]([C@H](C)C[C@H](C)Cc4nn[nH]n4)[C@@]3(C)[C@@H](O)CC2[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C28H48N4O3/c1-6-18-21-13-17(33)9-10-27(21,4)22-14-23(34)28(5)19(7-8-20(28)25(22)26(18)35)16(3)11-15(2)12-24-29-31-32-30-24/h15-23,25-26,33-35H,6-14H2,1-5H3,(H,29,30,31,32)/t15-,16+,17+,18+,19+,20?,21-,22?,23-,25?,26?,27-,28+/m0/s1
InChIKeyVXOBCOZQVORGOL-UPDLMGIMSA-N
XLogP4.00
TPSA115.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.72
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(3R,5S,6R,7R,8R,10S,12S,13R,17R)-6-ethyl-17-[(2R)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 160857940
(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
(2S,4R)-4-[(3R,5S,6R,7R,8R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-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-fluoropentanoic acid
CID 139318060
(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
(2S,4R)-4-[(3R,5S,6R,7R,8R,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-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-(fluoromethyl)pentanoic acid
CID 159821545
(2R,4R)-4-[(3R,5S,6R,7R,8R,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-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-(fluoromethyl)pentanoic acid
CID 159821547
(3R,5S,6R,7R,10S,12S,13R,17R)-17-[(2R)-5,5-diphenylpent-4-en-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-3,7,12-triol
CID 129013246
2-[[(4S)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-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-methylpentanoyl]amino]acetic acid
CID 46219481
sodium [(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-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] sulfate
CID 74221781
6-ethyl-17-(4-ethyl-4,6,6-trimethyl-7-methylsulfonylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 91216823
(2R)-2-[[(4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propane-1-sulfonic acid
CID 172517689
2-[4-(6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl-propan-2-ylamino]ethanesulfonic acid
CID 172517465

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1C(O)C2C3CC[C@H]([C@H](C)C[C@H](C)Cc4nn[nH]n4)[C@@]3(C)[C@@H](O)CC2[C@@]2(C)CC[C@@H](O)C[C@@H]12.
What is the InChIKey of (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?
The InChIKey is VXOBCOZQVORGOL-UPDLMGIMSA-N. The full InChI is InChI=1S/C28H48N4O3/c1-6-18-21-13-17(33)9-10-27(21,4)22-14-23(34)28(5)19(7-8-20(28)25(22)26(18)35)16(3)11-15(2)12-24-29-31-32-30-24/h15-23,25-26,33-35H,6-14H2,1-5H3,(H,29,30,31,32)/t15-,16+,17+,18+,19+,20?,21-,22?,23-,25?,26?,27-,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 488.72 g/mol, XLogP of 4.00, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157163331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).