[(3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-11-[(2S)-1-hydroxypropan-2-yl]-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate

C25H35NO10 — CID 137324933

IUPAC[(3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-11-[(2S)-1-hydroxypropan-2-yl]-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
SMILESC[C@H]1CC[C@@]2(O)C3(O[C@]4(O)C[C@@]2(C)[C@]2(O)[C@H](OC(=O)c5ccc[nH]5)[C@](O)([C@@H](C)CO)[C@@]4(C)[C@]32O)C1O
InChIInChI=1S/C25H35NO10/c1-12-7-8-20(30)18(3)11-21(31)19(4)22(32,13(2)10-27)17(35-16(29)14-6-5-9-26-14)23(18,33)25(19,34)24(20,36-21)15(12)28/h5-6,9,12-13,15,17,26-28,30-34H,7-8,10-11H2,1-4H3/t12-,13-,15?,17+,18+,19-,20-,21+,22+,23+,24?,25+/m0/s1
InChIKeyKIFLYJJBQSTPLB-XZZXEILISA-N
MW509.55 g/mol
LogP-1.22
Rot. Bonds4

About [(3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-11-[(2S)-1-hydroxypropan-2-yl]-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate

[(3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-11-[(2S)-1-hydroxypropan-2-yl]-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate (PubChem CID 137324933) has the molecular formula C25H35NO10 and a molecular weight of 509.55 g/mol. Its IUPAC name is [(3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-11-[(2S)-1-hydroxypropan-2-yl]-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-11-[(2S)-1-hydroxypropan-2-yl]-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
PubChem CID137324933
Molecular FormulaC25H35NO10
Molecular Weight509.55 g/mol
Exact Mass509.23
IUPAC Name[(3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-11-[(2S)-1-hydroxypropan-2-yl]-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
SMILESC[C@H]1CC[C@@]2(O)C3(O[C@]4(O)C[C@@]2(C)[C@]2(O)[C@H](OC(=O)c5ccc[nH]5)[C@](O)([C@@H](C)CO)[C@@]4(C)[C@]32O)C1O
InChIInChI=1S/C25H35NO10/c1-12-7-8-20(30)18(3)11-21(31)19(4)22(32,13(2)10-27)17(35-16(29)14-6-5-9-26-14)23(18,33)25(19,34)24(20,36-21)15(12)28/h5-6,9,12-13,15,17,26-28,30-34H,7-8,10-11H2,1-4H3/t12-,13-,15?,17+,18+,19-,20-,21+,22+,23+,24?,25+/m0/s1
InChIKeyKIFLYJJBQSTPLB-XZZXEILISA-N
XLogP-1.22
TPSA192.93 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.55
LogP ≤ 5-1.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze [(3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-11-[(2S)-1-hydroxypropan-2-yl]-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-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-11-[(2S)-1-hydroxypropan-2-yl]-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [(3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-11-[(2S)-1-hydroxypropan-2-yl]-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate (CID 137324933) is [(3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-11-[(2S)-1-hydroxypropan-2-yl]-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-11-[(2S)-1-hydroxypropan-2-yl]-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [(3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-11-[(2S)-1-hydroxypropan-2-yl]-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate is C[C@H]1CC[C@@]2(O)C3(O[C@]4(O)C[C@@]2(C)[C@]2(O)[C@H](OC(=O)c5ccc[nH]5)[C@](O)([C@@H](C)CO)[C@@]4(C)[C@]32O)C1O.
What is the InChIKey of [(3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-11-[(2S)-1-hydroxypropan-2-yl]-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate?
The InChIKey is KIFLYJJBQSTPLB-XZZXEILISA-N. The full InChI is InChI=1S/C25H35NO10/c1-12-7-8-20(30)18(3)11-21(31)19(4)22(32,13(2)10-27)17(35-16(29)14-6-5-9-26-14)23(18,33)25(19,34)24(20,36-21)15(12)28/h5-6,9,12-13,15,17,26-28,30-34H,7-8,10-11H2,1-4H3/t12-,13-,15?,17+,18+,19-,20-,21+,22+,23+,24?,25+/m0/s1.
What are the key properties of [(3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-11-[(2S)-1-hydroxypropan-2-yl]-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate?
[(3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-11-[(2S)-1-hydroxypropan-2-yl]-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate has a molecular weight of 509.55 g/mol, XLogP of -1.22, 4 rotatable bonds, 8 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-11-[(2S)-1-hydroxypropan-2-yl]-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 137324933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).