7-[(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]quinazoline-2-carboxylic acid

C34H48N2O5 — CID 153294508

About 7-[(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]quinazoline-2-carboxylic acid

7-[(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]quinazoline-2-carboxylic acid (PubChem CID 153294508) has the molecular formula C34H48N2O5 and a molecular weight of 564.77 g/mol. Its IUPAC name is 7-[(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]quinazoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(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]quinazoline-2-carboxylic acid
• PubChem CID: 153294508
• Molecular Formula: C34H48N2O5
• Molecular Weight: 564.77 g/mol
• Exact Mass: 564.36
• IUPAC Name: 7-[(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]quinazoline-2-carboxylic acid
• SMILES: CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOc4ccc5cnc(C(=O)O)nc5c4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
• InChI: InChI=1S/C34H48N2O5/c1-5-23-27-16-21(37)10-13-34(27,4)26-11-14-33(3)24(8-9-25(33)29(26)30(23)38)19(2)12-15-41-22-7-6-20-18-35-31(32(39)40)36-28(20)17-22/h6-7,17-19,21,23-27,29-30,37-38H,5,8-16H2,1-4H3,(H,39,40)/t19-,21-,23-,24-,25+,26+,27+,29+,30-,33-,34-/m1/s1
• InChIKey: ZGVTUJCAPKWCRO-QHAHMKAUSA-N
• XLogP: 6.36
• TPSA: 112.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.77
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[(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]quinazoline-2-carboxylic acid?

The IUPAC name of 7-[(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]quinazoline-2-carboxylic acid (CID 153294508) is 7-[(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]quinazoline-2-carboxylic acid.

What is the SMILES notation for 7-[(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]quinazoline-2-carboxylic acid?

The canonical SMILES for 7-[(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]quinazoline-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)CCOc4ccc5cnc(C(=O)O)nc5c4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.

What is the InChIKey of 7-[(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]quinazoline-2-carboxylic acid?

The InChIKey is ZGVTUJCAPKWCRO-QHAHMKAUSA-N. The full InChI is InChI=1S/C34H48N2O5/c1-5-23-27-16-21(37)10-13-34(27,4)26-11-14-33(3)24(8-9-25(33)29(26)30(23)38)19(2)12-15-41-22-7-6-20-18-35-31(32(39)40)36-28(20)17-22/h6-7,17-19,21,23-27,29-30,37-38H,5,8-16H2,1-4H3,(H,39,40)/t19-,21-,23-,24-,25+,26+,27+,29+,30-,33-,34-/m1/s1.

What are the key properties of 7-[(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]quinazoline-2-carboxylic acid?

7-[(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]quinazoline-2-carboxylic acid has a molecular weight of 564.77 g/mol, XLogP of 6.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(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]quinazoline-2-carboxylic acid is sourced from PubChem (CID 153294508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).