[(1R,4S,7S,8R,10S,11R,12S,13R,14S,15R)-7,10,12,14,15-pentahydroxy-4,8,11-trimethyl-3-oxo-12-propan-2-yl-16-oxa-2-azapentacyclo[8.5.1.01,7.08,14.011,15]hexadecan-13-yl] 1H-pyrrole-2-carboxylate

C25H34N2O9 — CID 10720356

IUPAC[(1R,4S,7S,8R,10S,11R,12S,13R,14S,15R)-7,10,12,14,15-pentahydroxy-4,8,11-trimethyl-3-oxo-12-propan-2-yl-16-oxa-2-azapentacyclo[8.5.1.01,7.08,14.011,15]hexadecan-13-yl] 1H-pyrrole-2-carboxylate
SMILESCC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5(NC(=O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@@]14C
InChIInChI=1S/C25H34N2O9/c1-12(2)22(32)17(35-16(29)14-7-6-10-26-14)23(33)18(4)11-21(31)19(22,5)24(23,34)25(36-21)20(18,30)9-8-13(3)15(28)27-25/h6-7,10,12-13,17,26,30-34H,8-9,11H2,1-5H3,(H,27,28)/t13-,17+,18-,19+,20-,21-,22+,23+,24+,25+/m0/s1
InChIKeyIDXWHNXUSDSBCS-JYLFLJNKSA-N
MW506.55 g/mol
LogP-0.47
Rot. Bonds3

About [(1R,4S,7S,8R,10S,11R,12S,13R,14S,15R)-7,10,12,14,15-pentahydroxy-4,8,11-trimethyl-3-oxo-12-propan-2-yl-16-oxa-2-azapentacyclo[8.5.1.01,7.08,14.011,15]hexadecan-13-yl] 1H-pyrrole-2-carboxylate

[(1R,4S,7S,8R,10S,11R,12S,13R,14S,15R)-7,10,12,14,15-pentahydroxy-4,8,11-trimethyl-3-oxo-12-propan-2-yl-16-oxa-2-azapentacyclo[8.5.1.01,7.08,14.011,15]hexadecan-13-yl] 1H-pyrrole-2-carboxylate (PubChem CID 10720356) has the molecular formula C25H34N2O9 and a molecular weight of 506.55 g/mol. Its IUPAC name is [(1R,4S,7S,8R,10S,11R,12S,13R,14S,15R)-7,10,12,14,15-pentahydroxy-4,8,11-trimethyl-3-oxo-12-propan-2-yl-16-oxa-2-azapentacyclo[8.5.1.01,7.08,14.011,15]hexadecan-13-yl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(1R,4S,7S,8R,10S,11R,12S,13R,14S,15R)-7,10,12,14,15-pentahydroxy-4,8,11-trimethyl-3-oxo-12-propan-2-yl-16-oxa-2-azapentacyclo[8.5.1.01,7.08,14.011,15]hexadecan-13-yl] 1H-pyrrole-2-carboxylate
PubChem CID10720356
Molecular FormulaC25H34N2O9
Molecular Weight506.55 g/mol
Exact Mass506.23
IUPAC Name[(1R,4S,7S,8R,10S,11R,12S,13R,14S,15R)-7,10,12,14,15-pentahydroxy-4,8,11-trimethyl-3-oxo-12-propan-2-yl-16-oxa-2-azapentacyclo[8.5.1.01,7.08,14.011,15]hexadecan-13-yl] 1H-pyrrole-2-carboxylate
SMILESCC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5(NC(=O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@@]14C
InChIInChI=1S/C25H34N2O9/c1-12(2)22(32)17(35-16(29)14-7-6-10-26-14)23(33)18(4)11-21(31)19(22,5)24(23,34)25(36-21)20(18,30)9-8-13(3)15(28)27-25/h6-7,10,12-13,17,26,30-34H,8-9,11H2,1-5H3,(H,27,28)/t13-,17+,18-,19+,20-,21-,22+,23+,24+,25+/m0/s1
InChIKeyIDXWHNXUSDSBCS-JYLFLJNKSA-N
XLogP-0.47
TPSA181.57 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 5-0.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze [(1R,4S,7S,8R,10S,11R,12S,13R,14S,15R)-7,10,12,14,15-pentahydroxy-4,8,11-trimethyl-3-oxo-12-propan-2-yl-16-oxa-2-azapentacyclo[8.5.1.01,7.08,14.011,15]hexadecan-13-yl] 1H-pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,7S,8R,10S,11R,12S,13R,14S,15R)-7,10,12,14,15-pentahydroxy-4,8,11-trimethyl-3-oxo-12-propan-2-yl-16-oxa-2-azapentacyclo[8.5.1.01,7.08,14.011,15]hexadecan-13-yl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [(1R,4S,7S,8R,10S,11R,12S,13R,14S,15R)-7,10,12,14,15-pentahydroxy-4,8,11-trimethyl-3-oxo-12-propan-2-yl-16-oxa-2-azapentacyclo[8.5.1.01,7.08,14.011,15]hexadecan-13-yl] 1H-pyrrole-2-carboxylate (CID 10720356) is [(1R,4S,7S,8R,10S,11R,12S,13R,14S,15R)-7,10,12,14,15-pentahydroxy-4,8,11-trimethyl-3-oxo-12-propan-2-yl-16-oxa-2-azapentacyclo[8.5.1.01,7.08,14.011,15]hexadecan-13-yl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(1R,4S,7S,8R,10S,11R,12S,13R,14S,15R)-7,10,12,14,15-pentahydroxy-4,8,11-trimethyl-3-oxo-12-propan-2-yl-16-oxa-2-azapentacyclo[8.5.1.01,7.08,14.011,15]hexadecan-13-yl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [(1R,4S,7S,8R,10S,11R,12S,13R,14S,15R)-7,10,12,14,15-pentahydroxy-4,8,11-trimethyl-3-oxo-12-propan-2-yl-16-oxa-2-azapentacyclo[8.5.1.01,7.08,14.011,15]hexadecan-13-yl] 1H-pyrrole-2-carboxylate is CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5(NC(=O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@@]14C.
What is the InChIKey of [(1R,4S,7S,8R,10S,11R,12S,13R,14S,15R)-7,10,12,14,15-pentahydroxy-4,8,11-trimethyl-3-oxo-12-propan-2-yl-16-oxa-2-azapentacyclo[8.5.1.01,7.08,14.011,15]hexadecan-13-yl] 1H-pyrrole-2-carboxylate?
The InChIKey is IDXWHNXUSDSBCS-JYLFLJNKSA-N. The full InChI is InChI=1S/C25H34N2O9/c1-12(2)22(32)17(35-16(29)14-7-6-10-26-14)23(33)18(4)11-21(31)19(22,5)24(23,34)25(36-21)20(18,30)9-8-13(3)15(28)27-25/h6-7,10,12-13,17,26,30-34H,8-9,11H2,1-5H3,(H,27,28)/t13-,17+,18-,19+,20-,21-,22+,23+,24+,25+/m0/s1.
What are the key properties of [(1R,4S,7S,8R,10S,11R,12S,13R,14S,15R)-7,10,12,14,15-pentahydroxy-4,8,11-trimethyl-3-oxo-12-propan-2-yl-16-oxa-2-azapentacyclo[8.5.1.01,7.08,14.011,15]hexadecan-13-yl] 1H-pyrrole-2-carboxylate?
[(1R,4S,7S,8R,10S,11R,12S,13R,14S,15R)-7,10,12,14,15-pentahydroxy-4,8,11-trimethyl-3-oxo-12-propan-2-yl-16-oxa-2-azapentacyclo[8.5.1.01,7.08,14.011,15]hexadecan-13-yl] 1H-pyrrole-2-carboxylate has a molecular weight of 506.55 g/mol, XLogP of -0.47, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,7S,8R,10S,11R,12S,13R,14S,15R)-7,10,12,14,15-pentahydroxy-4,8,11-trimethyl-3-oxo-12-propan-2-yl-16-oxa-2-azapentacyclo[8.5.1.01,7.08,14.011,15]hexadecan-13-yl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10720356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).