(Z)-3-[(1S,3R,7R,10S,15S,17R,18S,19R,21S,25S)-19-hydroxy-9,9,19,21-tetramethyl-5,14,20-trioxo-4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-12-en-17-yl]-2-methylprop-2-enoic acid

C29H34O10 — CID 46186627

IUPAC(Z)-3-[(1S,3R,7R,10S,15S,17R,18S,19R,21S,25S)-19-hydroxy-9,9,19,21-tetramethyl-5,14,20-trioxo-4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-12-en-17-yl]-2-methylprop-2-enoic acid
SMILESC/C(=C/[C@H]1O[C@]23O[C@@]4(CC[C@]5(C)C(=O)[C@](C)(O)[C@H]1[C@H]25)C[C@]12OC(=O)C[C@H]1OC(C)(C)[C@@H]2CC=C4C3=O)C(=O)O
InChIInChI=1S/C29H34O10/c1-13(22(32)33)10-15-19-20-25(4,23(34)26(19,5)35)8-9-27-12-28-16(24(2,3)37-17(28)11-18(30)38-28)7-6-14(27)21(31)29(20,36-15)39-27/h6,10,15-17,19-20,35H,7-9,11-12H2,1-5H3,(H,32,33)/b13-10-/t15-,16+,17-,19-,20+,25+,26-,27+,28-,29+/m1/s1
InChIKeyGBIGSKNEWMRPTE-HLVFYAQTSA-N
MW542.58 g/mol
LogP2.02
Rot. Bonds2

About (Z)-3-[(1S,3R,7R,10S,15S,17R,18S,19R,21S,25S)-19-hydroxy-9,9,19,21-tetramethyl-5,14,20-trioxo-4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-12-en-17-yl]-2-methylprop-2-enoic acid

(Z)-3-[(1S,3R,7R,10S,15S,17R,18S,19R,21S,25S)-19-hydroxy-9,9,19,21-tetramethyl-5,14,20-trioxo-4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-12-en-17-yl]-2-methylprop-2-enoic acid (PubChem CID 46186627) has the molecular formula C29H34O10 and a molecular weight of 542.58 g/mol. Its IUPAC name is (Z)-3-[(1S,3R,7R,10S,15S,17R,18S,19R,21S,25S)-19-hydroxy-9,9,19,21-tetramethyl-5,14,20-trioxo-4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-12-en-17-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[(1S,3R,7R,10S,15S,17R,18S,19R,21S,25S)-19-hydroxy-9,9,19,21-tetramethyl-5,14,20-trioxo-4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-12-en-17-yl]-2-methylprop-2-enoic acid
PubChem CID46186627
Molecular FormulaC29H34O10
Molecular Weight542.58 g/mol
Exact Mass542.22
IUPAC Name(Z)-3-[(1S,3R,7R,10S,15S,17R,18S,19R,21S,25S)-19-hydroxy-9,9,19,21-tetramethyl-5,14,20-trioxo-4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-12-en-17-yl]-2-methylprop-2-enoic acid
SMILESC/C(=C/[C@H]1O[C@]23O[C@@]4(CC[C@]5(C)C(=O)[C@](C)(O)[C@H]1[C@H]25)C[C@]12OC(=O)C[C@H]1OC(C)(C)[C@@H]2CC=C4C3=O)C(=O)O
InChIInChI=1S/C29H34O10/c1-13(22(32)33)10-15-19-20-25(4,23(34)26(19,5)35)8-9-27-12-28-16(24(2,3)37-17(28)11-18(30)38-28)7-6-14(27)21(31)29(20,36-15)39-27/h6,10,15-17,19-20,35H,7-9,11-12H2,1-5H3,(H,32,33)/b13-10-/t15-,16+,17-,19-,20+,25+,26-,27+,28-,29+/m1/s1
InChIKeyGBIGSKNEWMRPTE-HLVFYAQTSA-N
XLogP2.02
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.58
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (Z)-3-[(1S,3R,7R,10S,15S,17R,18S,19R,21S,25S)-19-hydroxy-9,9,19,21-tetramethyl-5,14,20-trioxo-4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-12-en-17-yl]-2-methylprop-2-enoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(1S,3R,7R,10S,15S,17R,18S,19R,21S,25S)-19-hydroxy-9,9,19,21-tetramethyl-5,14,20-trioxo-4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-12-en-17-yl]-2-methylprop-2-enoic acid?
The IUPAC name of (Z)-3-[(1S,3R,7R,10S,15S,17R,18S,19R,21S,25S)-19-hydroxy-9,9,19,21-tetramethyl-5,14,20-trioxo-4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-12-en-17-yl]-2-methylprop-2-enoic acid (CID 46186627) is (Z)-3-[(1S,3R,7R,10S,15S,17R,18S,19R,21S,25S)-19-hydroxy-9,9,19,21-tetramethyl-5,14,20-trioxo-4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-12-en-17-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[(1S,3R,7R,10S,15S,17R,18S,19R,21S,25S)-19-hydroxy-9,9,19,21-tetramethyl-5,14,20-trioxo-4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-12-en-17-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for (Z)-3-[(1S,3R,7R,10S,15S,17R,18S,19R,21S,25S)-19-hydroxy-9,9,19,21-tetramethyl-5,14,20-trioxo-4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-12-en-17-yl]-2-methylprop-2-enoic acid is C/C(=C/[C@H]1O[C@]23O[C@@]4(CC[C@]5(C)C(=O)[C@](C)(O)[C@H]1[C@H]25)C[C@]12OC(=O)C[C@H]1OC(C)(C)[C@@H]2CC=C4C3=O)C(=O)O.
What is the InChIKey of (Z)-3-[(1S,3R,7R,10S,15S,17R,18S,19R,21S,25S)-19-hydroxy-9,9,19,21-tetramethyl-5,14,20-trioxo-4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-12-en-17-yl]-2-methylprop-2-enoic acid?
The InChIKey is GBIGSKNEWMRPTE-HLVFYAQTSA-N. The full InChI is InChI=1S/C29H34O10/c1-13(22(32)33)10-15-19-20-25(4,23(34)26(19,5)35)8-9-27-12-28-16(24(2,3)37-17(28)11-18(30)38-28)7-6-14(27)21(31)29(20,36-15)39-27/h6,10,15-17,19-20,35H,7-9,11-12H2,1-5H3,(H,32,33)/b13-10-/t15-,16+,17-,19-,20+,25+,26-,27+,28-,29+/m1/s1.
What are the key properties of (Z)-3-[(1S,3R,7R,10S,15S,17R,18S,19R,21S,25S)-19-hydroxy-9,9,19,21-tetramethyl-5,14,20-trioxo-4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-12-en-17-yl]-2-methylprop-2-enoic acid?
(Z)-3-[(1S,3R,7R,10S,15S,17R,18S,19R,21S,25S)-19-hydroxy-9,9,19,21-tetramethyl-5,14,20-trioxo-4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-12-en-17-yl]-2-methylprop-2-enoic acid has a molecular weight of 542.58 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(1S,3R,7R,10S,15S,17R,18S,19R,21S,25S)-19-hydroxy-9,9,19,21-tetramethyl-5,14,20-trioxo-4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-12-en-17-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 46186627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).