(2R)-1-[(2S)-3-[[(1S,2S,4R,7E,8S,11R)-7-ethylidene-8-hydroxy-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4,11-dimethyl-6,13-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-2-yl]oxy]-2-(hydroxymethyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid

C29H39NO12 — CID 95223037

IUPAC(2R)-1-[(2S)-3-[[(1S,2S,4R,7E,8S,11R)-7-ethylidene-8-hydroxy-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4,11-dimethyl-6,13-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-2-yl]oxy]-2-(hydroxymethyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid
SMILESC=C(C(=O)OC)[C@]12O[C@](C)(CC[C@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)[C@H](CO)CN1CCC[C@@H]1C(=O)O)CC2=O
InChIInChI=1S/C29H39NO12/c1-6-18-25(37)41-27(4)13-21(40-24(36)17(15-31)14-30-11-7-8-19(30)22(33)34)29(16(2)23(35)39-5)20(32)12-26(3,42-29)9-10-28(18,27)38/h6,17,19,21,31,38H,2,7-15H2,1,3-5H3,(H,33,34)/b18-6-/t17-,19+,21-,26+,27+,28-,29+/m0/s1
InChIKeyZEYMFVVXLAGXAL-GFLVLFQKSA-N
MW593.63 g/mol
LogP0.45
Rot. Bonds8

About (2R)-1-[(2S)-3-[[(1S,2S,4R,7E,8S,11R)-7-ethylidene-8-hydroxy-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4,11-dimethyl-6,13-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-2-yl]oxy]-2-(hydroxymethyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(2S)-3-[[(1S,2S,4R,7E,8S,11R)-7-ethylidene-8-hydroxy-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4,11-dimethyl-6,13-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-2-yl]oxy]-2-(hydroxymethyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid (PubChem CID 95223037) has the molecular formula C29H39NO12 and a molecular weight of 593.63 g/mol. Its IUPAC name is (2R)-1-[(2S)-3-[[(1S,2S,4R,7E,8S,11R)-7-ethylidene-8-hydroxy-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4,11-dimethyl-6,13-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-2-yl]oxy]-2-(hydroxymethyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-3-[[(1S,2S,4R,7E,8S,11R)-7-ethylidene-8-hydroxy-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4,11-dimethyl-6,13-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-2-yl]oxy]-2-(hydroxymethyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid
PubChem CID95223037
Molecular FormulaC29H39NO12
Molecular Weight593.63 g/mol
Exact Mass593.25
IUPAC Name(2R)-1-[(2S)-3-[[(1S,2S,4R,7E,8S,11R)-7-ethylidene-8-hydroxy-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4,11-dimethyl-6,13-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-2-yl]oxy]-2-(hydroxymethyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid
SMILESC=C(C(=O)OC)[C@]12O[C@](C)(CC[C@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)[C@H](CO)CN1CCC[C@@H]1C(=O)O)CC2=O
InChIInChI=1S/C29H39NO12/c1-6-18-25(37)41-27(4)13-21(40-24(36)17(15-31)14-30-11-7-8-19(30)22(33)34)29(16(2)23(35)39-5)20(32)12-26(3,42-29)9-10-28(18,27)38/h6,17,19,21,31,38H,2,7-15H2,1,3-5H3,(H,33,34)/b18-6-/t17-,19+,21-,26+,27+,28-,29+/m0/s1
InChIKeyZEYMFVVXLAGXAL-GFLVLFQKSA-N
XLogP0.45
TPSA186.20 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.63
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R)-1-[(2S)-3-[[(1S,2S,4R,7E,8S,11R)-7-ethylidene-8-hydroxy-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4,11-dimethyl-6,13-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-2-yl]oxy]-2-(hydroxymethyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-(2-methylpropyl)pyrrolidine-2-carboxylic acid;sulfane
CID 160932725
1-[2-hydroxy-2-[4-(2-methylprop-2-enoxy)phenyl]ethyl]pyrrolidine-2-carboxylic acid
CID 82216432
(2S)-1-(3-methyl-2-propan-2-ylbutyl)pyrrolidine-2-carboxylic acid
CID 122038699
CID 66737893
CID 66737893
(2S)-1-[(2R)-2-amino-3-sulfanylpropyl]pyrrolidine-2-carboxylic acid
CID 86749247
(2S)-1-[(8-methoxyquinolin-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 122563198
methyl 2-[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidin-2-yl]prop-2-enoate
CID 134900684
(2S)-1-[3-(4-methoxybenzoyl)sulfanyl-2-methylpropyl]pyrrolidine-2-carboxylic acid
CID 88614195
(2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]pentyl]pyrrolidine-2-carboxylic acid
CID 138991676
1-ethylpyrrolidine-2-carboxylic acid
CID 19371949
1-(2-oxobutyl)pyrrolidine-2-carboxylic acid
CID 82406232
1-[2-(methoxycarbonylamino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43442143

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-3-[[(1S,2S,4R,7E,8S,11R)-7-ethylidene-8-hydroxy-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4,11-dimethyl-6,13-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-2-yl]oxy]-2-(hydroxymethyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2S)-3-[[(1S,2S,4R,7E,8S,11R)-7-ethylidene-8-hydroxy-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4,11-dimethyl-6,13-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-2-yl]oxy]-2-(hydroxymethyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid (CID 95223037) is (2R)-1-[(2S)-3-[[(1S,2S,4R,7E,8S,11R)-7-ethylidene-8-hydroxy-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4,11-dimethyl-6,13-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-2-yl]oxy]-2-(hydroxymethyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2S)-3-[[(1S,2S,4R,7E,8S,11R)-7-ethylidene-8-hydroxy-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4,11-dimethyl-6,13-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-2-yl]oxy]-2-(hydroxymethyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2S)-3-[[(1S,2S,4R,7E,8S,11R)-7-ethylidene-8-hydroxy-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4,11-dimethyl-6,13-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-2-yl]oxy]-2-(hydroxymethyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid is C=C(C(=O)OC)[C@]12O[C@](C)(CC[C@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)[C@H](CO)CN1CCC[C@@H]1C(=O)O)CC2=O.
What is the InChIKey of (2R)-1-[(2S)-3-[[(1S,2S,4R,7E,8S,11R)-7-ethylidene-8-hydroxy-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4,11-dimethyl-6,13-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-2-yl]oxy]-2-(hydroxymethyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZEYMFVVXLAGXAL-GFLVLFQKSA-N. The full InChI is InChI=1S/C29H39NO12/c1-6-18-25(37)41-27(4)13-21(40-24(36)17(15-31)14-30-11-7-8-19(30)22(33)34)29(16(2)23(35)39-5)20(32)12-26(3,42-29)9-10-28(18,27)38/h6,17,19,21,31,38H,2,7-15H2,1,3-5H3,(H,33,34)/b18-6-/t17-,19+,21-,26+,27+,28-,29+/m0/s1.
What are the key properties of (2R)-1-[(2S)-3-[[(1S,2S,4R,7E,8S,11R)-7-ethylidene-8-hydroxy-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4,11-dimethyl-6,13-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-2-yl]oxy]-2-(hydroxymethyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[(2S)-3-[[(1S,2S,4R,7E,8S,11R)-7-ethylidene-8-hydroxy-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4,11-dimethyl-6,13-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-2-yl]oxy]-2-(hydroxymethyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid has a molecular weight of 593.63 g/mol, XLogP of 0.45, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-3-[[(1S,2S,4R,7E,8S,11R)-7-ethylidene-8-hydroxy-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4,11-dimethyl-6,13-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-2-yl]oxy]-2-(hydroxymethyl)-3-oxopropyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 95223037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).