[(1R,2R,3S,4S,5R,6S,11S,12R,14R,16R,17R,18R,19R,20S,24R)-20-(furan-3-yl)-2,3,4,17-tetrahydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacosan-18-yl] acetate

C30H34O14 — CID 163060602

IUPAC[(1R,2R,3S,4S,5R,6S,11S,12R,14R,16R,17R,18R,19R,20S,24R)-20-(furan-3-yl)-2,3,4,17-tetrahydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacosan-18-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](O)[C@@]23O[C@@]4(C)O[C@]2([C@@H]2CC(=O)O[C@@H](c5ccoc5)[C@@]21C)[C@H](O)[C@@]1(O)[C@@H](O)C2(C)C[C@@]1(O4)[C@]31COC(=O)C[C@@H]21
InChIInChI=1S/C30H34O14/c1-12(31)40-20-18(34)30-26-11-39-16(32)7-14(26)23(2)10-27(26)28(37,21(23)35)22(36)29(30,43-25(4,42-27)44-30)15-8-17(33)41-19(24(15,20)3)13-5-6-38-9-13/h5-6,9,14-15,18-22,34-37H,7-8,10-11H2,1-4H3/t14-,15+,18+,19-,20-,21-,22+,23?,24+,25+,26+,27+,28-,29+,30-/m0/s1
InChIKeyUDYRKFWKABPBEK-PSOQXLHZSA-N
MW618.59 g/mol
LogP-0.40
Rot. Bonds2

About [(1R,2R,3S,4S,5R,6S,11S,12R,14R,16R,17R,18R,19R,20S,24R)-20-(furan-3-yl)-2,3,4,17-tetrahydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacosan-18-yl] acetate

[(1R,2R,3S,4S,5R,6S,11S,12R,14R,16R,17R,18R,19R,20S,24R)-20-(furan-3-yl)-2,3,4,17-tetrahydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacosan-18-yl] acetate (PubChem CID 163060602) has the molecular formula C30H34O14 and a molecular weight of 618.59 g/mol. Its IUPAC name is [(1R,2R,3S,4S,5R,6S,11S,12R,14R,16R,17R,18R,19R,20S,24R)-20-(furan-3-yl)-2,3,4,17-tetrahydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacosan-18-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3S,4S,5R,6S,11S,12R,14R,16R,17R,18R,19R,20S,24R)-20-(furan-3-yl)-2,3,4,17-tetrahydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacosan-18-yl] acetate
PubChem CID163060602
Molecular FormulaC30H34O14
Molecular Weight618.59 g/mol
Exact Mass618.19
IUPAC Name[(1R,2R,3S,4S,5R,6S,11S,12R,14R,16R,17R,18R,19R,20S,24R)-20-(furan-3-yl)-2,3,4,17-tetrahydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacosan-18-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](O)[C@@]23O[C@@]4(C)O[C@]2([C@@H]2CC(=O)O[C@@H](c5ccoc5)[C@@]21C)[C@H](O)[C@@]1(O)[C@@H](O)C2(C)C[C@@]1(O4)[C@]31COC(=O)C[C@@H]21
InChIInChI=1S/C30H34O14/c1-12(31)40-20-18(34)30-26-11-39-16(32)7-14(26)23(2)10-27(26)28(37,21(23)35)22(36)29(30,43-25(4,42-27)44-30)15-8-17(33)41-19(24(15,20)3)13-5-6-38-9-13/h5-6,9,14-15,18-22,34-37H,7-8,10-11H2,1-4H3/t14-,15+,18+,19-,20-,21-,22+,23?,24+,25+,26+,27+,28-,29+,30-/m0/s1
InChIKeyUDYRKFWKABPBEK-PSOQXLHZSA-N
XLogP-0.40
TPSA200.65 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.59
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1R,2R,3S,4S,5R,6S,11S,12R,14R,16R,17R,18R,19R,20S,24R)-20-(furan-3-yl)-2,3,4,17-tetrahydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacosan-18-yl] acetate with MolForge

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Related Compounds

[20-(furan-3-yl)-2,3,4,17-tetrahydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacosan-18-yl] acetate
CID 75604842
[(1R,2S,7S,8R,9R,10R,11R,12S,16R,17R,18S,19S,20R,22S)-9,18,22-triacetyloxy-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.02,7.07,20.08,17.011,16]docosan-10-yl] acetate
CID 162865850
[(1R,2S,7S,8R,9R,10R,11R,12R,17R,18S,19S,20R,22S)-9,18,22-triacetyloxy-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.02,7.07,20.08,17.011,16]docosan-10-yl] acetate
CID 177416076
[(1R,2S,3S,4S,5S,6S,11R,12R,14R,16S,19R,20R)-3,4-diacetyloxy-20-(furan-3-yl)-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacos-23-en-2-yl] propanoate
CID 51050593
methyl 2-[16,22-diacetyloxy-5-(furan-3-yl)-15-hydroxy-4,12,17,19-tetramethyl-7-oxo-6,11,13,20-tetraoxahexacyclo[10.7.1.110,15.117,19.01,10.04,9]docosan-18-yl]acetate
CID 178037346
2-[(1R,6S,7S,9R,10R,15R,16S,19S,20R)-6-(furan-3-yl)-8,9,18,19,20-pentahydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl]acetic acid
CID 54686937
[8-[acetyloxy(furan-3-yl)methyl]-5-ethyl-1,9,10,11,20-pentahydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.12,5.03,7.03,11.012,17.012,20]docosan-21-yl] acetate
CID 75215096
[(1R,2S,3Z,6S,7R,8R,9R,10R,15R,16S,17R,18S,19S,20R)-8,9,20-triacetyloxy-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2-hydroxy-2-methylpropanoate
CID 54718933
methyl 2-[(1S,2R,6R,7R,10S,12S,13R,14R,16R,17R,18S)-16,18-diacetyloxy-6-(furan-3-yl)-10-hydroxy-7,13,15,15-tetramethyl-4-oxo-5,11,19-trioxapentacyclo[10.6.1.01,10.02,7.012,17]nonadecan-14-yl]acetate
CID 163111502
methyl (2S)-2-acetyloxy-2-[(1S,2R,4S,5S,6S,10R,11S,12R,13R,14R,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-4,11-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate
CID 102086519
[(1R,2S,3Z,6S,7R,10R,12R,14R,15R,16S,17R,18S,19S,20R)-8,9,20-triacetyloxy-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2,3-dihydroxy-2-methylbutanoate
CID 175744413
methyl (2R)-2-acetyloxy-2-[(1R,2R,3R,4R,5R,6R,10R,11R,12R,13S,14R,16R,17S)-3,4,13-triacetyloxy-5-[(S)-acetyloxy(furan-3-yl)methyl]-2,11,12,16-tetrahydroxy-1,5,14-trimethyl-8-oxo-9-oxapentacyclo[12.2.1.02,10.06,10.012,16]heptadecan-17-yl]acetate
CID 56593530

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4S,5R,6S,11S,12R,14R,16R,17R,18R,19R,20S,24R)-20-(furan-3-yl)-2,3,4,17-tetrahydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacosan-18-yl] acetate?
The IUPAC name of [(1R,2R,3S,4S,5R,6S,11S,12R,14R,16R,17R,18R,19R,20S,24R)-20-(furan-3-yl)-2,3,4,17-tetrahydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacosan-18-yl] acetate (CID 163060602) is [(1R,2R,3S,4S,5R,6S,11S,12R,14R,16R,17R,18R,19R,20S,24R)-20-(furan-3-yl)-2,3,4,17-tetrahydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacosan-18-yl] acetate.
What is the SMILES notation for [(1R,2R,3S,4S,5R,6S,11S,12R,14R,16R,17R,18R,19R,20S,24R)-20-(furan-3-yl)-2,3,4,17-tetrahydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacosan-18-yl] acetate?
The canonical SMILES for [(1R,2R,3S,4S,5R,6S,11S,12R,14R,16R,17R,18R,19R,20S,24R)-20-(furan-3-yl)-2,3,4,17-tetrahydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacosan-18-yl] acetate is CC(=O)O[C@H]1[C@@H](O)[C@@]23O[C@@]4(C)O[C@]2([C@@H]2CC(=O)O[C@@H](c5ccoc5)[C@@]21C)[C@H](O)[C@@]1(O)[C@@H](O)C2(C)C[C@@]1(O4)[C@]31COC(=O)C[C@@H]21.
What is the InChIKey of [(1R,2R,3S,4S,5R,6S,11S,12R,14R,16R,17R,18R,19R,20S,24R)-20-(furan-3-yl)-2,3,4,17-tetrahydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacosan-18-yl] acetate?
The InChIKey is UDYRKFWKABPBEK-PSOQXLHZSA-N. The full InChI is InChI=1S/C30H34O14/c1-12(31)40-20-18(34)30-26-11-39-16(32)7-14(26)23(2)10-27(26)28(37,21(23)35)22(36)29(30,43-25(4,42-27)44-30)15-8-17(33)41-19(24(15,20)3)13-5-6-38-9-13/h5-6,9,14-15,18-22,34-37H,7-8,10-11H2,1-4H3/t14-,15+,18+,19-,20-,21-,22+,23?,24+,25+,26+,27+,28-,29+,30-/m0/s1.
What are the key properties of [(1R,2R,3S,4S,5R,6S,11S,12R,14R,16R,17R,18R,19R,20S,24R)-20-(furan-3-yl)-2,3,4,17-tetrahydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacosan-18-yl] acetate?
[(1R,2R,3S,4S,5R,6S,11S,12R,14R,16R,17R,18R,19R,20S,24R)-20-(furan-3-yl)-2,3,4,17-tetrahydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacosan-18-yl] acetate has a molecular weight of 618.59 g/mol, XLogP of -0.40, 2 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4S,5R,6S,11S,12R,14R,16R,17R,18R,19R,20S,24R)-20-(furan-3-yl)-2,3,4,17-tetrahydroxy-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacosan-18-yl] acetate is sourced from PubChem (CID 163060602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).