2-[(3R,5R,8S,9S,10R,13S,14S,17R)-5-bromo-17-(carboxymethyl)-3,17-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid

C23H35BrO7 — CID 70586444

IUPAC2-[(3R,5R,8S,9S,10R,13S,14S,17R)-5-bromo-17-(carboxymethyl)-3,17-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@]4(Br)C[C@](O)(CC(=O)O)CC[C@]34CO)[C@@H]1CC[C@@]2(O)CC(=O)O
InChIInChI=1S/C23H35BrO7/c1-19-5-3-16-14(15(19)4-7-23(19,31)11-18(28)29)2-6-22(24)12-20(30,10-17(26)27)8-9-21(16,22)13-25/h14-16,25,30-31H,2-13H2,1H3,(H,26,27)(H,28,29)/t14-,15-,16-,19-,20+,21-,22+,23+/m0/s1
InChIKeyPSYZDULOFXKVFT-WMMZFUTLSA-N
MW503.43 g/mol
LogP2.93
Rot. Bonds5

About 2-[(3R,5R,8S,9S,10R,13S,14S,17R)-5-bromo-17-(carboxymethyl)-3,17-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid

2-[(3R,5R,8S,9S,10R,13S,14S,17R)-5-bromo-17-(carboxymethyl)-3,17-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid (PubChem CID 70586444) has the molecular formula C23H35BrO7 and a molecular weight of 503.43 g/mol. Its IUPAC name is 2-[(3R,5R,8S,9S,10R,13S,14S,17R)-5-bromo-17-(carboxymethyl)-3,17-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5R,8S,9S,10R,13S,14S,17R)-5-bromo-17-(carboxymethyl)-3,17-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid
PubChem CID70586444
Molecular FormulaC23H35BrO7
Molecular Weight503.43 g/mol
Exact Mass502.16
IUPAC Name2-[(3R,5R,8S,9S,10R,13S,14S,17R)-5-bromo-17-(carboxymethyl)-3,17-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@]4(Br)C[C@](O)(CC(=O)O)CC[C@]34CO)[C@@H]1CC[C@@]2(O)CC(=O)O
InChIInChI=1S/C23H35BrO7/c1-19-5-3-16-14(15(19)4-7-23(19,31)11-18(28)29)2-6-22(24)12-20(30,10-17(26)27)8-9-21(16,22)13-25/h14-16,25,30-31H,2-13H2,1H3,(H,26,27)(H,28,29)/t14-,15-,16-,19-,20+,21-,22+,23+/m0/s1
InChIKeyPSYZDULOFXKVFT-WMMZFUTLSA-N
XLogP2.93
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.43
LogP ≤ 52.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3R,5R,8S,9S,10R,13S,14S,17R)-5-bromo-17-(carboxymethyl)-3,17-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,8S,9S,10R,13S,14S,17R)-5-bromo-17-(carboxymethyl)-3,17-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid?
The IUPAC name of 2-[(3R,5R,8S,9S,10R,13S,14S,17R)-5-bromo-17-(carboxymethyl)-3,17-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid (CID 70586444) is 2-[(3R,5R,8S,9S,10R,13S,14S,17R)-5-bromo-17-(carboxymethyl)-3,17-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,5R,8S,9S,10R,13S,14S,17R)-5-bromo-17-(carboxymethyl)-3,17-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,5R,8S,9S,10R,13S,14S,17R)-5-bromo-17-(carboxymethyl)-3,17-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid is C[C@]12CC[C@H]3[C@@H](CC[C@@]4(Br)C[C@](O)(CC(=O)O)CC[C@]34CO)[C@@H]1CC[C@@]2(O)CC(=O)O.
What is the InChIKey of 2-[(3R,5R,8S,9S,10R,13S,14S,17R)-5-bromo-17-(carboxymethyl)-3,17-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid?
The InChIKey is PSYZDULOFXKVFT-WMMZFUTLSA-N. The full InChI is InChI=1S/C23H35BrO7/c1-19-5-3-16-14(15(19)4-7-23(19,31)11-18(28)29)2-6-22(24)12-20(30,10-17(26)27)8-9-21(16,22)13-25/h14-16,25,30-31H,2-13H2,1H3,(H,26,27)(H,28,29)/t14-,15-,16-,19-,20+,21-,22+,23+/m0/s1.
What are the key properties of 2-[(3R,5R,8S,9S,10R,13S,14S,17R)-5-bromo-17-(carboxymethyl)-3,17-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid?
2-[(3R,5R,8S,9S,10R,13S,14S,17R)-5-bromo-17-(carboxymethyl)-3,17-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid has a molecular weight of 503.43 g/mol, XLogP of 2.93, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R,8S,9S,10R,13S,14S,17R)-5-bromo-17-(carboxymethyl)-3,17-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid is sourced from PubChem (CID 70586444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).