[(2S,5S,6R,9S,10S)-18-hydroxy-2,6,10-trimethyl-5,9-bis(2-methylpropanoyloxy)-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl 2-methylpropanoate

C37H49NO10 — CID 42622306

IUPAC[(2S,5S,6R,9S,10S)-18-hydroxy-2,6,10-trimethyl-5,9-bis(2-methylpropanoyloxy)-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@@]1(C)C2C[C@H](OC(=O)C(C)C)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4C(O)C3[C@@]2(C)CC[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C37H49NO10/c1-19(2)31(40)44-18-36(8)25-16-27(47-33(42)21(5)6)37(9)30(35(25,7)13-12-26(36)46-32(41)20(3)4)29(39)28-24(48-37)15-23(45-34(28)43)22-11-10-14-38-17-22/h10-11,14-15,17,19-21,25-27,29-30,39H,12-13,16,18H2,1-9H3/t25?,26-,27-,29?,30?,35-,36-,37+/m0/s1
InChIKeyIVJLOGOXCIQTMG-VKQNJWEJSA-N
MW667.80 g/mol
LogP5.66
Rot. Bonds8

About [(2S,5S,6R,9S,10S)-18-hydroxy-2,6,10-trimethyl-5,9-bis(2-methylpropanoyloxy)-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl 2-methylpropanoate

[(2S,5S,6R,9S,10S)-18-hydroxy-2,6,10-trimethyl-5,9-bis(2-methylpropanoyloxy)-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl 2-methylpropanoate (PubChem CID 42622306) has the molecular formula C37H49NO10 and a molecular weight of 667.80 g/mol. Its IUPAC name is [(2S,5S,6R,9S,10S)-18-hydroxy-2,6,10-trimethyl-5,9-bis(2-methylpropanoyloxy)-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(2S,5S,6R,9S,10S)-18-hydroxy-2,6,10-trimethyl-5,9-bis(2-methylpropanoyloxy)-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl 2-methylpropanoate
PubChem CID42622306
Molecular FormulaC37H49NO10
Molecular Weight667.80 g/mol
Exact Mass667.34
IUPAC Name[(2S,5S,6R,9S,10S)-18-hydroxy-2,6,10-trimethyl-5,9-bis(2-methylpropanoyloxy)-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@@]1(C)C2C[C@H](OC(=O)C(C)C)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4C(O)C3[C@@]2(C)CC[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C37H49NO10/c1-19(2)31(40)44-18-36(8)25-16-27(47-33(42)21(5)6)37(9)30(35(25,7)13-12-26(36)46-32(41)20(3)4)29(39)28-24(48-37)15-23(45-34(28)43)22-11-10-14-38-17-22/h10-11,14-15,17,19-21,25-27,29-30,39H,12-13,16,18H2,1-9H3/t25?,26-,27-,29?,30?,35-,36-,37+/m0/s1
InChIKeyIVJLOGOXCIQTMG-VKQNJWEJSA-N
XLogP5.66
TPSA151.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.80
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S,5S,6R,9S,10S)-18-hydroxy-2,6,10-trimethyl-5,9-bis(2-methylpropanoyloxy)-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S,6R,9S,10S)-18-hydroxy-2,6,10-trimethyl-5,9-bis(2-methylpropanoyloxy)-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl 2-methylpropanoate?
The IUPAC name of [(2S,5S,6R,9S,10S)-18-hydroxy-2,6,10-trimethyl-5,9-bis(2-methylpropanoyloxy)-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl 2-methylpropanoate (CID 42622306) is [(2S,5S,6R,9S,10S)-18-hydroxy-2,6,10-trimethyl-5,9-bis(2-methylpropanoyloxy)-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(2S,5S,6R,9S,10S)-18-hydroxy-2,6,10-trimethyl-5,9-bis(2-methylpropanoyloxy)-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(2S,5S,6R,9S,10S)-18-hydroxy-2,6,10-trimethyl-5,9-bis(2-methylpropanoyloxy)-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl 2-methylpropanoate is CC(C)C(=O)OC[C@@]1(C)C2C[C@H](OC(=O)C(C)C)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4C(O)C3[C@@]2(C)CC[C@@H]1OC(=O)C(C)C.
What is the InChIKey of [(2S,5S,6R,9S,10S)-18-hydroxy-2,6,10-trimethyl-5,9-bis(2-methylpropanoyloxy)-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl 2-methylpropanoate?
The InChIKey is IVJLOGOXCIQTMG-VKQNJWEJSA-N. The full InChI is InChI=1S/C37H49NO10/c1-19(2)31(40)44-18-36(8)25-16-27(47-33(42)21(5)6)37(9)30(35(25,7)13-12-26(36)46-32(41)20(3)4)29(39)28-24(48-37)15-23(45-34(28)43)22-11-10-14-38-17-22/h10-11,14-15,17,19-21,25-27,29-30,39H,12-13,16,18H2,1-9H3/t25?,26-,27-,29?,30?,35-,36-,37+/m0/s1.
What are the key properties of [(2S,5S,6R,9S,10S)-18-hydroxy-2,6,10-trimethyl-5,9-bis(2-methylpropanoyloxy)-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl 2-methylpropanoate?
[(2S,5S,6R,9S,10S)-18-hydroxy-2,6,10-trimethyl-5,9-bis(2-methylpropanoyloxy)-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl 2-methylpropanoate has a molecular weight of 667.80 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S,6R,9S,10S)-18-hydroxy-2,6,10-trimethyl-5,9-bis(2-methylpropanoyloxy)-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 42622306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).