2-[(3R,4R,5R,8R,9R,10R,13S,14R,15R)-4-(carboxymethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-13-(trityloxymethyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoic acid

C49H62O5 — CID 50942213

IUPAC2-[(3R,4R,5R,8R,9R,10R,13S,14R,15R)-4-(carboxymethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-13-(trityloxymethyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoic acid
SMILESC=C(C)[C@@H]1CC[C@]2(COC(c3ccccc3)(c3ccccc3)c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CC(=O)O)[C@H](C(C)(C)C(=O)O)CC[C@]43C)[C@@H]12
InChIInChI=1S/C49H62O5/c1-33(2)37-25-28-48(32-54-49(34-17-11-8-12-18-34,35-19-13-9-14-20-35)36-21-15-10-16-22-36)30-29-46(6)38(42(37)48)23-24-40-45(5,31-41(50)51)39(26-27-47(40,46)7)44(3,4)43(52)53/h8-22,37-40,42H,1,23-32H2,2-7H3,(H,50,51)(H,52,53)/t37-,38+,39-,40+,42+,45-,46+,47+,48+/m0/s1
InChIKeyQGOYMERPQDWYMI-PSZMUPATSA-N
MW731.03 g/mol
LogP11.42
Rot. Bonds11

About 2-[(3R,4R,5R,8R,9R,10R,13S,14R,15R)-4-(carboxymethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-13-(trityloxymethyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoic acid

2-[(3R,4R,5R,8R,9R,10R,13S,14R,15R)-4-(carboxymethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-13-(trityloxymethyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoic acid (PubChem CID 50942213) has the molecular formula C49H62O5 and a molecular weight of 731.03 g/mol. Its IUPAC name is 2-[(3R,4R,5R,8R,9R,10R,13S,14R,15R)-4-(carboxymethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-13-(trityloxymethyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3R,4R,5R,8R,9R,10R,13S,14R,15R)-4-(carboxymethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-13-(trityloxymethyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoic acid
PubChem CID50942213
Molecular FormulaC49H62O5
Molecular Weight731.03 g/mol
Exact Mass730.46
IUPAC Name2-[(3R,4R,5R,8R,9R,10R,13S,14R,15R)-4-(carboxymethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-13-(trityloxymethyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoic acid
SMILESC=C(C)[C@@H]1CC[C@]2(COC(c3ccccc3)(c3ccccc3)c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CC(=O)O)[C@H](C(C)(C)C(=O)O)CC[C@]43C)[C@@H]12
InChIInChI=1S/C49H62O5/c1-33(2)37-25-28-48(32-54-49(34-17-11-8-12-18-34,35-19-13-9-14-20-35)36-21-15-10-16-22-36)30-29-46(6)38(42(37)48)23-24-40-45(5,31-41(50)51)39(26-27-47(40,46)7)44(3,4)43(52)53/h8-22,37-40,42H,1,23-32H2,2-7H3,(H,50,51)(H,52,53)/t37-,38+,39-,40+,42+,45-,46+,47+,48+/m0/s1
InChIKeyQGOYMERPQDWYMI-PSZMUPATSA-N
XLogP11.42
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.03
LogP ≤ 511.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-[(3R,4R,5R,8R,9R,10R,13S,14R,15R)-4-(carboxymethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-13-(trityloxymethyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R,5R,8R,9R,10R,13S,14R,15R)-4-(carboxymethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-13-(trityloxymethyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[(3R,4R,5R,8R,9R,10R,13S,14R,15R)-4-(carboxymethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-13-(trityloxymethyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoic acid (CID 50942213) is 2-[(3R,4R,5R,8R,9R,10R,13S,14R,15R)-4-(carboxymethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-13-(trityloxymethyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3R,4R,5R,8R,9R,10R,13S,14R,15R)-4-(carboxymethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-13-(trityloxymethyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(3R,4R,5R,8R,9R,10R,13S,14R,15R)-4-(carboxymethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-13-(trityloxymethyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoic acid is C=C(C)[C@@H]1CC[C@]2(COC(c3ccccc3)(c3ccccc3)c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CC(=O)O)[C@H](C(C)(C)C(=O)O)CC[C@]43C)[C@@H]12.
What is the InChIKey of 2-[(3R,4R,5R,8R,9R,10R,13S,14R,15R)-4-(carboxymethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-13-(trityloxymethyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoic acid?
The InChIKey is QGOYMERPQDWYMI-PSZMUPATSA-N. The full InChI is InChI=1S/C49H62O5/c1-33(2)37-25-28-48(32-54-49(34-17-11-8-12-18-34,35-19-13-9-14-20-35)36-21-15-10-16-22-36)30-29-46(6)38(42(37)48)23-24-40-45(5,31-41(50)51)39(26-27-47(40,46)7)44(3,4)43(52)53/h8-22,37-40,42H,1,23-32H2,2-7H3,(H,50,51)(H,52,53)/t37-,38+,39-,40+,42+,45-,46+,47+,48+/m0/s1.
What are the key properties of 2-[(3R,4R,5R,8R,9R,10R,13S,14R,15R)-4-(carboxymethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-13-(trityloxymethyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoic acid?
2-[(3R,4R,5R,8R,9R,10R,13S,14R,15R)-4-(carboxymethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-13-(trityloxymethyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoic acid has a molecular weight of 731.03 g/mol, XLogP of 11.42, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R,5R,8R,9R,10R,13S,14R,15R)-4-(carboxymethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-13-(trityloxymethyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 50942213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).