4-[(1R,9R,13S,23S)-23-acetyloxy-5,16,18-trihydroxy-9-methoxycarbonyl-25-methyl-7,14-dioxo-10-oxahexacyclo[11.10.2.01,15.03,12.06,11.017,22]pentacosa-3,5,11,15,17(22),18,20,24-octaen-9-yl]-4-hydroxybutanoic acid

C33H30O13 — CID 132542169

IUPAC4-[(1R,9R,13S,23S)-23-acetyloxy-5,16,18-trihydroxy-9-methoxycarbonyl-25-methyl-7,14-dioxo-10-oxahexacyclo[11.10.2.01,15.03,12.06,11.017,22]pentacosa-3,5,11,15,17(22),18,20,24-octaen-9-yl]-4-hydroxybutanoic acid
SMILESCOC(=O)[C@]1(C(O)CCC(=O)O)CC(=O)c2c(O)cc3c(c2O1)[C@H]1C(=O)C2=C(O)c4c(O)cccc4[C@H](OC(C)=O)[C@@]2(C=C1C)C3
InChIInChI=1S/C33H30O13/c1-13-10-32-11-15-9-18(36)25-19(37)12-33(31(43)44-3,20(38)7-8-21(39)40)46-29(25)23(15)22(13)27(41)26(32)28(42)24-16(5-4-6-17(24)35)30(32)45-14(2)34/h4-6,9-10,20,22,30,35-36,38,42H,7-8,11-12H2,1-3H3,(H,39,40)/t20?,22-,30-,32-,33+/m0/s1
InChIKeyXJOGORFZWPNKFH-XPMXPIDHSA-N
MW634.59 g/mol
LogP2.94
Rot. Bonds6

About 4-[(1R,9R,13S,23S)-23-acetyloxy-5,16,18-trihydroxy-9-methoxycarbonyl-25-methyl-7,14-dioxo-10-oxahexacyclo[11.10.2.01,15.03,12.06,11.017,22]pentacosa-3,5,11,15,17(22),18,20,24-octaen-9-yl]-4-hydroxybutanoic acid

4-[(1R,9R,13S,23S)-23-acetyloxy-5,16,18-trihydroxy-9-methoxycarbonyl-25-methyl-7,14-dioxo-10-oxahexacyclo[11.10.2.01,15.03,12.06,11.017,22]pentacosa-3,5,11,15,17(22),18,20,24-octaen-9-yl]-4-hydroxybutanoic acid (PubChem CID 132542169) has the molecular formula C33H30O13 and a molecular weight of 634.59 g/mol. Its IUPAC name is 4-[(1R,9R,13S,23S)-23-acetyloxy-5,16,18-trihydroxy-9-methoxycarbonyl-25-methyl-7,14-dioxo-10-oxahexacyclo[11.10.2.01,15.03,12.06,11.017,22]pentacosa-3,5,11,15,17(22),18,20,24-octaen-9-yl]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[(1R,9R,13S,23S)-23-acetyloxy-5,16,18-trihydroxy-9-methoxycarbonyl-25-methyl-7,14-dioxo-10-oxahexacyclo[11.10.2.01,15.03,12.06,11.017,22]pentacosa-3,5,11,15,17(22),18,20,24-octaen-9-yl]-4-hydroxybutanoic acid
PubChem CID132542169
Molecular FormulaC33H30O13
Molecular Weight634.59 g/mol
Exact Mass634.17
IUPAC Name4-[(1R,9R,13S,23S)-23-acetyloxy-5,16,18-trihydroxy-9-methoxycarbonyl-25-methyl-7,14-dioxo-10-oxahexacyclo[11.10.2.01,15.03,12.06,11.017,22]pentacosa-3,5,11,15,17(22),18,20,24-octaen-9-yl]-4-hydroxybutanoic acid
SMILESCOC(=O)[C@]1(C(O)CCC(=O)O)CC(=O)c2c(O)cc3c(c2O1)[C@H]1C(=O)C2=C(O)c4c(O)cccc4[C@H](OC(C)=O)[C@@]2(C=C1C)C3
InChIInChI=1S/C33H30O13/c1-13-10-32-11-15-9-18(36)25-19(37)12-33(31(43)44-3,20(38)7-8-21(39)40)46-29(25)23(15)22(13)27(41)26(32)28(42)24-16(5-4-6-17(24)35)30(32)45-14(2)34/h4-6,9-10,20,22,30,35-36,38,42H,7-8,11-12H2,1-3H3,(H,39,40)/t20?,22-,30-,32-,33+/m0/s1
InChIKeyXJOGORFZWPNKFH-XPMXPIDHSA-N
XLogP2.94
TPSA214.19 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.59
LogP ≤ 52.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[(1R,9R,13S,23S)-23-acetyloxy-5,16,18-trihydroxy-9-methoxycarbonyl-25-methyl-7,14-dioxo-10-oxahexacyclo[11.10.2.01,15.03,12.06,11.017,22]pentacosa-3,5,11,15,17(22),18,20,24-octaen-9-yl]-4-hydroxybutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,9R,13S,23S)-23-acetyloxy-5,16,18-trihydroxy-9-methoxycarbonyl-25-methyl-7,14-dioxo-10-oxahexacyclo[11.10.2.01,15.03,12.06,11.017,22]pentacosa-3,5,11,15,17(22),18,20,24-octaen-9-yl]-4-hydroxybutanoic acid?
The IUPAC name of 4-[(1R,9R,13S,23S)-23-acetyloxy-5,16,18-trihydroxy-9-methoxycarbonyl-25-methyl-7,14-dioxo-10-oxahexacyclo[11.10.2.01,15.03,12.06,11.017,22]pentacosa-3,5,11,15,17(22),18,20,24-octaen-9-yl]-4-hydroxybutanoic acid (CID 132542169) is 4-[(1R,9R,13S,23S)-23-acetyloxy-5,16,18-trihydroxy-9-methoxycarbonyl-25-methyl-7,14-dioxo-10-oxahexacyclo[11.10.2.01,15.03,12.06,11.017,22]pentacosa-3,5,11,15,17(22),18,20,24-octaen-9-yl]-4-hydroxybutanoic acid.
What is the SMILES notation for 4-[(1R,9R,13S,23S)-23-acetyloxy-5,16,18-trihydroxy-9-methoxycarbonyl-25-methyl-7,14-dioxo-10-oxahexacyclo[11.10.2.01,15.03,12.06,11.017,22]pentacosa-3,5,11,15,17(22),18,20,24-octaen-9-yl]-4-hydroxybutanoic acid?
The canonical SMILES for 4-[(1R,9R,13S,23S)-23-acetyloxy-5,16,18-trihydroxy-9-methoxycarbonyl-25-methyl-7,14-dioxo-10-oxahexacyclo[11.10.2.01,15.03,12.06,11.017,22]pentacosa-3,5,11,15,17(22),18,20,24-octaen-9-yl]-4-hydroxybutanoic acid is COC(=O)[C@]1(C(O)CCC(=O)O)CC(=O)c2c(O)cc3c(c2O1)[C@H]1C(=O)C2=C(O)c4c(O)cccc4[C@H](OC(C)=O)[C@@]2(C=C1C)C3.
What is the InChIKey of 4-[(1R,9R,13S,23S)-23-acetyloxy-5,16,18-trihydroxy-9-methoxycarbonyl-25-methyl-7,14-dioxo-10-oxahexacyclo[11.10.2.01,15.03,12.06,11.017,22]pentacosa-3,5,11,15,17(22),18,20,24-octaen-9-yl]-4-hydroxybutanoic acid?
The InChIKey is XJOGORFZWPNKFH-XPMXPIDHSA-N. The full InChI is InChI=1S/C33H30O13/c1-13-10-32-11-15-9-18(36)25-19(37)12-33(31(43)44-3,20(38)7-8-21(39)40)46-29(25)23(15)22(13)27(41)26(32)28(42)24-16(5-4-6-17(24)35)30(32)45-14(2)34/h4-6,9-10,20,22,30,35-36,38,42H,7-8,11-12H2,1-3H3,(H,39,40)/t20?,22-,30-,32-,33+/m0/s1.
What are the key properties of 4-[(1R,9R,13S,23S)-23-acetyloxy-5,16,18-trihydroxy-9-methoxycarbonyl-25-methyl-7,14-dioxo-10-oxahexacyclo[11.10.2.01,15.03,12.06,11.017,22]pentacosa-3,5,11,15,17(22),18,20,24-octaen-9-yl]-4-hydroxybutanoic acid?
4-[(1R,9R,13S,23S)-23-acetyloxy-5,16,18-trihydroxy-9-methoxycarbonyl-25-methyl-7,14-dioxo-10-oxahexacyclo[11.10.2.01,15.03,12.06,11.017,22]pentacosa-3,5,11,15,17(22),18,20,24-octaen-9-yl]-4-hydroxybutanoic acid has a molecular weight of 634.59 g/mol, XLogP of 2.94, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,9R,13S,23S)-23-acetyloxy-5,16,18-trihydroxy-9-methoxycarbonyl-25-methyl-7,14-dioxo-10-oxahexacyclo[11.10.2.01,15.03,12.06,11.017,22]pentacosa-3,5,11,15,17(22),18,20,24-octaen-9-yl]-4-hydroxybutanoic acid is sourced from PubChem (CID 132542169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).