5-[(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]butoxy]-1,3-oxazole-2-carboxylic acid

C29H45NO6 — CID 152785617

IUPAC5-[(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]butoxy]-1,3-oxazole-2-carboxylic acid
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOc4cnc(C(=O)O)o4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C29H45NO6/c1-5-18-22-14-17(31)8-11-29(22,4)21-9-12-28(3)19(6-7-20(28)24(21)25(18)32)16(2)10-13-35-23-15-30-26(36-23)27(33)34/h15-22,24-25,31-32H,5-14H2,1-4H3,(H,33,34)/t16-,17-,18-,19-,20+,21+,22+,24+,25-,28-,29-/m1/s1
InChIKeyRWWWETAPEPJXIG-KMMHDELSSA-N
MW503.68 g/mol
LogP5.40
Rot. Bonds7

About 5-[(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]butoxy]-1,3-oxazole-2-carboxylic acid

5-[(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]butoxy]-1,3-oxazole-2-carboxylic acid (PubChem CID 152785617) has the molecular formula C29H45NO6 and a molecular weight of 503.68 g/mol. Its IUPAC name is 5-[(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]butoxy]-1,3-oxazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(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]butoxy]-1,3-oxazole-2-carboxylic acid
PubChem CID152785617
Molecular FormulaC29H45NO6
Molecular Weight503.68 g/mol
Exact Mass503.32
IUPAC Name5-[(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]butoxy]-1,3-oxazole-2-carboxylic acid
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOc4cnc(C(=O)O)o4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C29H45NO6/c1-5-18-22-14-17(31)8-11-29(22,4)21-9-12-28(3)19(6-7-20(28)24(21)25(18)32)16(2)10-13-35-23-15-30-26(36-23)27(33)34/h15-22,24-25,31-32H,5-14H2,1-4H3,(H,33,34)/t16-,17-,18-,19-,20+,21+,22+,24+,25-,28-,29-/m1/s1
InChIKeyRWWWETAPEPJXIG-KMMHDELSSA-N
XLogP5.40
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.68
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[(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]butoxy]-1,3-oxazole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(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]butoxy]-1,3-oxazole-2-carboxylic acid?
The IUPAC name of 5-[(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]butoxy]-1,3-oxazole-2-carboxylic acid (CID 152785617) is 5-[(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]butoxy]-1,3-oxazole-2-carboxylic acid.
What is the SMILES notation for 5-[(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]butoxy]-1,3-oxazole-2-carboxylic acid?
The canonical SMILES for 5-[(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]butoxy]-1,3-oxazole-2-carboxylic acid is CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOc4cnc(C(=O)O)o4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.
What is the InChIKey of 5-[(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]butoxy]-1,3-oxazole-2-carboxylic acid?
The InChIKey is RWWWETAPEPJXIG-KMMHDELSSA-N. The full InChI is InChI=1S/C29H45NO6/c1-5-18-22-14-17(31)8-11-29(22,4)21-9-12-28(3)19(6-7-20(28)24(21)25(18)32)16(2)10-13-35-23-15-30-26(36-23)27(33)34/h15-22,24-25,31-32H,5-14H2,1-4H3,(H,33,34)/t16-,17-,18-,19-,20+,21+,22+,24+,25-,28-,29-/m1/s1.
What are the key properties of 5-[(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]butoxy]-1,3-oxazole-2-carboxylic acid?
5-[(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]butoxy]-1,3-oxazole-2-carboxylic acid has a molecular weight of 503.68 g/mol, XLogP of 5.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(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]butoxy]-1,3-oxazole-2-carboxylic acid is sourced from PubChem (CID 152785617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).