[(1R,2R,3S,8R,10R,11S,12S,14R,16S,17R,18R,19R)-3-acetyloxy-16-(furan-3-yl)-10,19-dihydroxy-2,7,7,11,17-pentamethyl-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-18-yl] pyridine-3-carboxylate

C34H41NO10 — CID 71726326

IUPAC[(1R,2R,3S,8R,10R,11S,12S,14R,16S,17R,18R,19R)-3-acetyloxy-16-(furan-3-yl)-10,19-dihydroxy-2,7,7,11,17-pentamethyl-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-18-yl] pyridine-3-carboxylate
SMILESCC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2C[C@@H](O)[C@]3(C)[C@H]([C@@H](O)[C@H](OC(=O)c4cccnc4)[C@@]4(C)[C@H](c5ccoc5)C[C@H]5O[C@@]534)[C@@]12C
InChIInChI=1S/C34H41NO10/c1-17(36)42-23-14-25(38)45-30(2,3)21-13-22(37)33(6)27(31(21,23)4)26(39)28(43-29(40)18-8-7-10-35-15-18)32(5)20(19-9-11-41-16-19)12-24-34(32,33)44-24/h7-11,15-16,20-24,26-28,37,39H,12-14H2,1-6H3/t20-,21-,22+,23-,24+,26+,27+,28-,31+,32+,33+,34+/m0/s1
InChIKeyRKYOTSHNIPANRY-XKSQZBOVSA-N
MW623.70 g/mol
LogP3.57
Rot. Bonds4

About [(1R,2R,3S,8R,10R,11S,12S,14R,16S,17R,18R,19R)-3-acetyloxy-16-(furan-3-yl)-10,19-dihydroxy-2,7,7,11,17-pentamethyl-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-18-yl] pyridine-3-carboxylate

[(1R,2R,3S,8R,10R,11S,12S,14R,16S,17R,18R,19R)-3-acetyloxy-16-(furan-3-yl)-10,19-dihydroxy-2,7,7,11,17-pentamethyl-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-18-yl] pyridine-3-carboxylate (PubChem CID 71726326) has the molecular formula C34H41NO10 and a molecular weight of 623.70 g/mol. Its IUPAC name is [(1R,2R,3S,8R,10R,11S,12S,14R,16S,17R,18R,19R)-3-acetyloxy-16-(furan-3-yl)-10,19-dihydroxy-2,7,7,11,17-pentamethyl-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-18-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1R,2R,3S,8R,10R,11S,12S,14R,16S,17R,18R,19R)-3-acetyloxy-16-(furan-3-yl)-10,19-dihydroxy-2,7,7,11,17-pentamethyl-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-18-yl] pyridine-3-carboxylate
PubChem CID71726326
Molecular FormulaC34H41NO10
Molecular Weight623.70 g/mol
Exact Mass623.27
IUPAC Name[(1R,2R,3S,8R,10R,11S,12S,14R,16S,17R,18R,19R)-3-acetyloxy-16-(furan-3-yl)-10,19-dihydroxy-2,7,7,11,17-pentamethyl-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-18-yl] pyridine-3-carboxylate
SMILESCC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2C[C@@H](O)[C@]3(C)[C@H]([C@@H](O)[C@H](OC(=O)c4cccnc4)[C@@]4(C)[C@H](c5ccoc5)C[C@H]5O[C@@]534)[C@@]12C
InChIInChI=1S/C34H41NO10/c1-17(36)42-23-14-25(38)45-30(2,3)21-13-22(37)33(6)27(31(21,23)4)26(39)28(43-29(40)18-8-7-10-35-15-18)32(5)20(19-9-11-41-16-19)12-24-34(32,33)44-24/h7-11,15-16,20-24,26-28,37,39H,12-14H2,1-6H3/t20-,21-,22+,23-,24+,26+,27+,28-,31+,32+,33+,34+/m0/s1
InChIKeyRKYOTSHNIPANRY-XKSQZBOVSA-N
XLogP3.57
TPSA157.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.70
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1R,2R,3S,8R,10R,11S,12S,14R,16S,17R,18R,19R)-3-acetyloxy-16-(furan-3-yl)-10,19-dihydroxy-2,7,7,11,17-pentamethyl-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-18-yl] pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,8R,10R,11S,12S,14R,16S,17R,18R,19R)-3-acetyloxy-16-(furan-3-yl)-10,19-dihydroxy-2,7,7,11,17-pentamethyl-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-18-yl] pyridine-3-carboxylate?
The IUPAC name of [(1R,2R,3S,8R,10R,11S,12S,14R,16S,17R,18R,19R)-3-acetyloxy-16-(furan-3-yl)-10,19-dihydroxy-2,7,7,11,17-pentamethyl-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-18-yl] pyridine-3-carboxylate (CID 71726326) is [(1R,2R,3S,8R,10R,11S,12S,14R,16S,17R,18R,19R)-3-acetyloxy-16-(furan-3-yl)-10,19-dihydroxy-2,7,7,11,17-pentamethyl-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-18-yl] pyridine-3-carboxylate.
What is the SMILES notation for [(1R,2R,3S,8R,10R,11S,12S,14R,16S,17R,18R,19R)-3-acetyloxy-16-(furan-3-yl)-10,19-dihydroxy-2,7,7,11,17-pentamethyl-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-18-yl] pyridine-3-carboxylate?
The canonical SMILES for [(1R,2R,3S,8R,10R,11S,12S,14R,16S,17R,18R,19R)-3-acetyloxy-16-(furan-3-yl)-10,19-dihydroxy-2,7,7,11,17-pentamethyl-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-18-yl] pyridine-3-carboxylate is CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2C[C@@H](O)[C@]3(C)[C@H]([C@@H](O)[C@H](OC(=O)c4cccnc4)[C@@]4(C)[C@H](c5ccoc5)C[C@H]5O[C@@]534)[C@@]12C.
What is the InChIKey of [(1R,2R,3S,8R,10R,11S,12S,14R,16S,17R,18R,19R)-3-acetyloxy-16-(furan-3-yl)-10,19-dihydroxy-2,7,7,11,17-pentamethyl-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-18-yl] pyridine-3-carboxylate?
The InChIKey is RKYOTSHNIPANRY-XKSQZBOVSA-N. The full InChI is InChI=1S/C34H41NO10/c1-17(36)42-23-14-25(38)45-30(2,3)21-13-22(37)33(6)27(31(21,23)4)26(39)28(43-29(40)18-8-7-10-35-15-18)32(5)20(19-9-11-41-16-19)12-24-34(32,33)44-24/h7-11,15-16,20-24,26-28,37,39H,12-14H2,1-6H3/t20-,21-,22+,23-,24+,26+,27+,28-,31+,32+,33+,34+/m0/s1.
What are the key properties of [(1R,2R,3S,8R,10R,11S,12S,14R,16S,17R,18R,19R)-3-acetyloxy-16-(furan-3-yl)-10,19-dihydroxy-2,7,7,11,17-pentamethyl-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-18-yl] pyridine-3-carboxylate?
[(1R,2R,3S,8R,10R,11S,12S,14R,16S,17R,18R,19R)-3-acetyloxy-16-(furan-3-yl)-10,19-dihydroxy-2,7,7,11,17-pentamethyl-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-18-yl] pyridine-3-carboxylate has a molecular weight of 623.70 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,8R,10R,11S,12S,14R,16S,17R,18R,19R)-3-acetyloxy-16-(furan-3-yl)-10,19-dihydroxy-2,7,7,11,17-pentamethyl-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-18-yl] pyridine-3-carboxylate is sourced from PubChem (CID 71726326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).