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

C33H49NO5S — CID 172517935

IUPAC2-[benzyl-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
SMILESC[C@H](CCC(=O)N(CCS(=O)(=O)O)Cc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H49NO5S/c1-23(9-14-31(36)34(19-20-40(37,38)39)22-24-7-5-4-6-8-24)28-12-13-29-27-11-10-25-21-26(35)15-17-32(25,2)30(27)16-18-33(28,29)3/h4-8,23,25,27-30H,9-22H2,1-3H3,(H,37,38,39)/t23-,25-,27+,28-,29+,30+,32+,33-/m1/s1
InChIKeyZHUPSZAYAXCARP-WKGVMIBLSA-N
MW571.82 g/mol
LogP6.55
Rot. Bonds9

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

2-[benzyl-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid (PubChem CID 172517935) has the molecular formula C33H49NO5S and a molecular weight of 571.82 g/mol. Its IUPAC name is 2-[benzyl-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[benzyl-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
PubChem CID172517935
Molecular FormulaC33H49NO5S
Molecular Weight571.82 g/mol
Exact Mass571.33
IUPAC Name2-[benzyl-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
SMILESC[C@H](CCC(=O)N(CCS(=O)(=O)O)Cc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H49NO5S/c1-23(9-14-31(36)34(19-20-40(37,38)39)22-24-7-5-4-6-8-24)28-12-13-29-27-11-10-25-21-26(35)15-17-32(25,2)30(27)16-18-33(28,29)3/h4-8,23,25,27-30H,9-22H2,1-3H3,(H,37,38,39)/t23-,25-,27+,28-,29+,30+,32+,33-/m1/s1
InChIKeyZHUPSZAYAXCARP-WKGVMIBLSA-N
XLogP6.55
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.82
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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

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Related Compounds

(5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(benzenesulfonyl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 134452143
(4S)-4-[(5R,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 7055678
4-[(5R,10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 162477961
methyl 4-[(5R,8R,9S,10S,13R,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 59188316
methyl (4S)-4-[(5R,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 7056814
methyl 4-[(5R,10S,13R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 18869233
2-[benzyl-[4-(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)pentanoyl]amino]ethanesulfonic acid
CID 172517472
1-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]piperidine-4-sulfonic acid
CID 172517497
ethane;methyl (4R)-4-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 145266335
(8R,9R,10S,13R,14S)-17-[(2R)-butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 118905300
(5S,8R,9S,10S,13R,14S,17R)-17-butan-2-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 70537404
(3R)-1-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]pyrrolidine-3-sulfonic acid
CID 172517534

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[benzyl-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid (CID 172517935) is 2-[benzyl-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[benzyl-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[benzyl-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid is C[C@H](CCC(=O)N(CCS(=O)(=O)O)Cc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 2-[benzyl-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid?
The InChIKey is ZHUPSZAYAXCARP-WKGVMIBLSA-N. The full InChI is InChI=1S/C33H49NO5S/c1-23(9-14-31(36)34(19-20-40(37,38)39)22-24-7-5-4-6-8-24)28-12-13-29-27-11-10-25-21-26(35)15-17-32(25,2)30(27)16-18-33(28,29)3/h4-8,23,25,27-30H,9-22H2,1-3H3,(H,37,38,39)/t23-,25-,27+,28-,29+,30+,32+,33-/m1/s1.
What are the key properties of 2-[benzyl-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid?
2-[benzyl-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid has a molecular weight of 571.82 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 172517935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).