[(3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] pyridine-3-carboxylate

C26H35NO9 — CID 137324724

IUPAC[(3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] pyridine-3-carboxylate
SMILESCC(C)[C@@]1(O)[C@@H](OC(=O)c2cccnc2)[C@@]2(O)[C@]3(C)C[C@@]4(O)OC5(C(O)[C@@H](C)CC[C@@]53O)[C@@]2(O)[C@@]41C
InChIInChI=1S/C26H35NO9/c1-13(2)23(32)18(35-17(29)15-7-6-10-27-11-15)24(33)19(4)12-22(31)20(23,5)26(24,34)25(36-22)16(28)14(3)8-9-21(19,25)30/h6-7,10-11,13-14,16,18,28,30-34H,8-9,12H2,1-5H3/t14-,16?,18+,19+,20-,21-,22+,23+,24+,25?,26+/m0/s1
InChIKeyBLVJZMYEPDTENS-CWROLJMXSA-N
MW505.56 g/mol
LogP-0.12
Rot. Bonds3

About [(3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] pyridine-3-carboxylate

[(3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] pyridine-3-carboxylate (PubChem CID 137324724) has the molecular formula C26H35NO9 and a molecular weight of 505.56 g/mol. Its IUPAC name is [(3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] pyridine-3-carboxylate
PubChem CID137324724
Molecular FormulaC26H35NO9
Molecular Weight505.56 g/mol
Exact Mass505.23
IUPAC Name[(3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] pyridine-3-carboxylate
SMILESCC(C)[C@@]1(O)[C@@H](OC(=O)c2cccnc2)[C@@]2(O)[C@]3(C)C[C@@]4(O)OC5(C(O)[C@@H](C)CC[C@@]53O)[C@@]2(O)[C@@]41C
InChIInChI=1S/C26H35NO9/c1-13(2)23(32)18(35-17(29)15-7-6-10-27-11-15)24(33)19(4)12-22(31)20(23,5)26(24,34)25(36-22)16(28)14(3)8-9-21(19,25)30/h6-7,10-11,13-14,16,18,28,30-34H,8-9,12H2,1-5H3/t14-,16?,18+,19+,20-,21-,22+,23+,24+,25?,26+/m0/s1
InChIKeyBLVJZMYEPDTENS-CWROLJMXSA-N
XLogP-0.12
TPSA169.80 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.56
LogP ≤ 5-0.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze [(3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] pyridine-3-carboxylate?
The IUPAC name of [(3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] pyridine-3-carboxylate (CID 137324724) is [(3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] pyridine-3-carboxylate.
What is the SMILES notation for [(3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] pyridine-3-carboxylate?
The canonical SMILES for [(3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] pyridine-3-carboxylate is CC(C)[C@@]1(O)[C@@H](OC(=O)c2cccnc2)[C@@]2(O)[C@]3(C)C[C@@]4(O)OC5(C(O)[C@@H](C)CC[C@@]53O)[C@@]2(O)[C@@]41C.
What is the InChIKey of [(3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] pyridine-3-carboxylate?
The InChIKey is BLVJZMYEPDTENS-CWROLJMXSA-N. The full InChI is InChI=1S/C26H35NO9/c1-13(2)23(32)18(35-17(29)15-7-6-10-27-11-15)24(33)19(4)12-22(31)20(23,5)26(24,34)25(36-22)16(28)14(3)8-9-21(19,25)30/h6-7,10-11,13-14,16,18,28,30-34H,8-9,12H2,1-5H3/t14-,16?,18+,19+,20-,21-,22+,23+,24+,25?,26+/m0/s1.
What are the key properties of [(3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] pyridine-3-carboxylate?
[(3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] pyridine-3-carboxylate has a molecular weight of 505.56 g/mol, XLogP of -0.12, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] pyridine-3-carboxylate is sourced from PubChem (CID 137324724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).