[(1R,2S,3R,5S,7S,8S,10S,11S,12S,13R,14S,15R)-2,7,10,12,14,15-hexahydroxy-3,8,11-trimethyl-12-propan-2-yl-4,16-dioxahexacyclo[8.5.1.01,7.03,5.08,14.011,15]hexadecan-13-yl] 1H-pyrrole-2-carboxylate

C25H33NO10 — CID 100991761

IUPAC[(1R,2S,3R,5S,7S,8S,10S,11S,12S,13R,14S,15R)-2,7,10,12,14,15-hexahydroxy-3,8,11-trimethyl-12-propan-2-yl-4,16-dioxahexacyclo[8.5.1.01,7.03,5.08,14.011,15]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([C@@H](O)[C@@]6(C)O[C@H]6C[C@]35O)[C@@]2(O)[C@]14C
InChIInChI=1S/C25H33NO10/c1-11(2)22(31)16(34-14(27)12-7-6-8-26-12)23(32)17(3)10-21(30)19(22,5)25(23,33)24(36-21)15(28)18(4)13(35-18)9-20(17,24)29/h6-8,11,13,15-16,26,28-33H,9-10H2,1-5H3/t13-,15-,16+,17-,18-,19-,20-,21-,22+,23+,24+,25+/m0/s1
InChIKeyJTXPJDISVMKDJV-ARMWYXBNSA-N
MW507.54 g/mol
LogP-1.06
Rot. Bonds3

About [(1R,2S,3R,5S,7S,8S,10S,11S,12S,13R,14S,15R)-2,7,10,12,14,15-hexahydroxy-3,8,11-trimethyl-12-propan-2-yl-4,16-dioxahexacyclo[8.5.1.01,7.03,5.08,14.011,15]hexadecan-13-yl] 1H-pyrrole-2-carboxylate

[(1R,2S,3R,5S,7S,8S,10S,11S,12S,13R,14S,15R)-2,7,10,12,14,15-hexahydroxy-3,8,11-trimethyl-12-propan-2-yl-4,16-dioxahexacyclo[8.5.1.01,7.03,5.08,14.011,15]hexadecan-13-yl] 1H-pyrrole-2-carboxylate (PubChem CID 100991761) has the molecular formula C25H33NO10 and a molecular weight of 507.54 g/mol. Its IUPAC name is [(1R,2S,3R,5S,7S,8S,10S,11S,12S,13R,14S,15R)-2,7,10,12,14,15-hexahydroxy-3,8,11-trimethyl-12-propan-2-yl-4,16-dioxahexacyclo[8.5.1.01,7.03,5.08,14.011,15]hexadecan-13-yl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(1R,2S,3R,5S,7S,8S,10S,11S,12S,13R,14S,15R)-2,7,10,12,14,15-hexahydroxy-3,8,11-trimethyl-12-propan-2-yl-4,16-dioxahexacyclo[8.5.1.01,7.03,5.08,14.011,15]hexadecan-13-yl] 1H-pyrrole-2-carboxylate
PubChem CID100991761
Molecular FormulaC25H33NO10
Molecular Weight507.54 g/mol
Exact Mass507.21
IUPAC Name[(1R,2S,3R,5S,7S,8S,10S,11S,12S,13R,14S,15R)-2,7,10,12,14,15-hexahydroxy-3,8,11-trimethyl-12-propan-2-yl-4,16-dioxahexacyclo[8.5.1.01,7.03,5.08,14.011,15]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([C@@H](O)[C@@]6(C)O[C@H]6C[C@]35O)[C@@]2(O)[C@]14C
InChIInChI=1S/C25H33NO10/c1-11(2)22(31)16(34-14(27)12-7-6-8-26-12)23(32)17(3)10-21(30)19(22,5)25(23,33)24(36-21)15(28)18(4)13(35-18)9-20(17,24)29/h6-8,11,13,15-16,26,28-33H,9-10H2,1-5H3/t13-,15-,16+,17-,18-,19-,20-,21-,22+,23+,24+,25+/m0/s1
InChIKeyJTXPJDISVMKDJV-ARMWYXBNSA-N
XLogP-1.06
TPSA185.23 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.54
LogP ≤ 5-1.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R,2S,3R,5S,7S,8S,10S,11S,12S,13R,14S,15R)-2,7,10,12,14,15-hexahydroxy-3,8,11-trimethyl-12-propan-2-yl-4,16-dioxahexacyclo[8.5.1.01,7.03,5.08,14.011,15]hexadecan-13-yl] 1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,5S,7S,8S,10S,11S,12S,13R,14S,15R)-2,7,10,12,14,15-hexahydroxy-3,8,11-trimethyl-12-propan-2-yl-4,16-dioxahexacyclo[8.5.1.01,7.03,5.08,14.011,15]hexadecan-13-yl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [(1R,2S,3R,5S,7S,8S,10S,11S,12S,13R,14S,15R)-2,7,10,12,14,15-hexahydroxy-3,8,11-trimethyl-12-propan-2-yl-4,16-dioxahexacyclo[8.5.1.01,7.03,5.08,14.011,15]hexadecan-13-yl] 1H-pyrrole-2-carboxylate (CID 100991761) is [(1R,2S,3R,5S,7S,8S,10S,11S,12S,13R,14S,15R)-2,7,10,12,14,15-hexahydroxy-3,8,11-trimethyl-12-propan-2-yl-4,16-dioxahexacyclo[8.5.1.01,7.03,5.08,14.011,15]hexadecan-13-yl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(1R,2S,3R,5S,7S,8S,10S,11S,12S,13R,14S,15R)-2,7,10,12,14,15-hexahydroxy-3,8,11-trimethyl-12-propan-2-yl-4,16-dioxahexacyclo[8.5.1.01,7.03,5.08,14.011,15]hexadecan-13-yl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [(1R,2S,3R,5S,7S,8S,10S,11S,12S,13R,14S,15R)-2,7,10,12,14,15-hexahydroxy-3,8,11-trimethyl-12-propan-2-yl-4,16-dioxahexacyclo[8.5.1.01,7.03,5.08,14.011,15]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([C@@H](O)[C@@]6(C)O[C@H]6C[C@]35O)[C@@]2(O)[C@]14C.
What is the InChIKey of [(1R,2S,3R,5S,7S,8S,10S,11S,12S,13R,14S,15R)-2,7,10,12,14,15-hexahydroxy-3,8,11-trimethyl-12-propan-2-yl-4,16-dioxahexacyclo[8.5.1.01,7.03,5.08,14.011,15]hexadecan-13-yl] 1H-pyrrole-2-carboxylate?
The InChIKey is JTXPJDISVMKDJV-ARMWYXBNSA-N. The full InChI is InChI=1S/C25H33NO10/c1-11(2)22(31)16(34-14(27)12-7-6-8-26-12)23(32)17(3)10-21(30)19(22,5)25(23,33)24(36-21)15(28)18(4)13(35-18)9-20(17,24)29/h6-8,11,13,15-16,26,28-33H,9-10H2,1-5H3/t13-,15-,16+,17-,18-,19-,20-,21-,22+,23+,24+,25+/m0/s1.
What are the key properties of [(1R,2S,3R,5S,7S,8S,10S,11S,12S,13R,14S,15R)-2,7,10,12,14,15-hexahydroxy-3,8,11-trimethyl-12-propan-2-yl-4,16-dioxahexacyclo[8.5.1.01,7.03,5.08,14.011,15]hexadecan-13-yl] 1H-pyrrole-2-carboxylate?
[(1R,2S,3R,5S,7S,8S,10S,11S,12S,13R,14S,15R)-2,7,10,12,14,15-hexahydroxy-3,8,11-trimethyl-12-propan-2-yl-4,16-dioxahexacyclo[8.5.1.01,7.03,5.08,14.011,15]hexadecan-13-yl] 1H-pyrrole-2-carboxylate has a molecular weight of 507.54 g/mol, XLogP of -1.06, 3 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,5S,7S,8S,10S,11S,12S,13R,14S,15R)-2,7,10,12,14,15-hexahydroxy-3,8,11-trimethyl-12-propan-2-yl-4,16-dioxahexacyclo[8.5.1.01,7.03,5.08,14.011,15]hexadecan-13-yl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 100991761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).