(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6-oxo-3-(propan-2-ylcarbamoyloxy)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

C28H45NO5 — CID 156857650

IUPAC(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6-oxo-3-(propan-2-ylcarbamoyloxy)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESCC(C)NC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12
InChIInChI=1S/C28H45NO5/c1-16(2)29-26(33)34-18-10-12-28(5)22-11-13-27(4)20(17(3)6-9-25(31)32)7-8-21(27)19(22)15-24(30)23(28)14-18/h16-23H,6-15H2,1-5H3,(H,29,33)(H,31,32)/t17-,18-,19+,20-,21+,22+,23+,27-,28-/m1/s1
InChIKeyDTGJQPXDKSMKDB-TXFJHOAKSA-N
MW475.67 g/mol
LogP5.83
Rot. Bonds6

About (4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6-oxo-3-(propan-2-ylcarbamoyloxy)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6-oxo-3-(propan-2-ylcarbamoyloxy)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 156857650) has the molecular formula C28H45NO5 and a molecular weight of 475.67 g/mol. Its IUPAC name is (4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6-oxo-3-(propan-2-ylcarbamoyloxy)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6-oxo-3-(propan-2-ylcarbamoyloxy)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID156857650
Molecular FormulaC28H45NO5
Molecular Weight475.67 g/mol
Exact Mass475.33
IUPAC Name(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6-oxo-3-(propan-2-ylcarbamoyloxy)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESCC(C)NC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12
InChIInChI=1S/C28H45NO5/c1-16(2)29-26(33)34-18-10-12-28(5)22-11-13-27(4)20(17(3)6-9-25(31)32)7-8-21(27)19(22)15-24(30)23(28)14-18/h16-23H,6-15H2,1-5H3,(H,29,33)(H,31,32)/t17-,18-,19+,20-,21+,22+,23+,27-,28-/m1/s1
InChIKeyDTGJQPXDKSMKDB-TXFJHOAKSA-N
XLogP5.83
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.67
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6-oxo-3-(propan-2-ylcarbamoyloxy)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6-oxo-3-(propan-2-ylcarbamoyloxy)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The IUPAC name of (4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6-oxo-3-(propan-2-ylcarbamoyloxy)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 156857650) is (4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6-oxo-3-(propan-2-ylcarbamoyloxy)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6-oxo-3-(propan-2-ylcarbamoyloxy)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The canonical SMILES for (4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6-oxo-3-(propan-2-ylcarbamoyloxy)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is CC(C)NC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12.
What is the InChIKey of (4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6-oxo-3-(propan-2-ylcarbamoyloxy)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The InChIKey is DTGJQPXDKSMKDB-TXFJHOAKSA-N. The full InChI is InChI=1S/C28H45NO5/c1-16(2)29-26(33)34-18-10-12-28(5)22-11-13-27(4)20(17(3)6-9-25(31)32)7-8-21(27)19(22)15-24(30)23(28)14-18/h16-23H,6-15H2,1-5H3,(H,29,33)(H,31,32)/t17-,18-,19+,20-,21+,22+,23+,27-,28-/m1/s1.
What are the key properties of (4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6-oxo-3-(propan-2-ylcarbamoyloxy)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6-oxo-3-(propan-2-ylcarbamoyloxy)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 475.67 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6-oxo-3-(propan-2-ylcarbamoyloxy)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 156857650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).