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

C25H35NO10 — CID 10553710

IUPAC[(1R,2S,3S,6S,7S,9R,10S,11S,12R,13S,14R)-2,3,6,9,11,13,14-heptahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-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@@](C)(O)CC[C@]35O)[C@@]2(O)[C@@]41C
InChIInChI=1S/C25H35NO10/c1-12(2)22(32)16(35-14(27)13-7-6-10-26-13)23(33)18(4)11-21(31)19(22,5)25(23,34)24(36-21)15(28)17(3,29)8-9-20(18,24)30/h6-7,10,12,15-16,26,28-34H,8-9,11H2,1-5H3/t15-,16+,17-,18-,19-,20-,21+,22+,23+,24+,25+/m0/s1
InChIKeyREYPEWVSBJSDJC-SGDCHRILSA-N
MW509.55 g/mol
LogP-1.07
Rot. Bonds3

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

[(1R,2S,3S,6S,7S,9R,10S,11S,12R,13S,14R)-2,3,6,9,11,13,14-heptahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate (PubChem CID 10553710) has the molecular formula C25H35NO10 and a molecular weight of 509.55 g/mol. Its IUPAC name is [(1R,2S,3S,6S,7S,9R,10S,11S,12R,13S,14R)-2,3,6,9,11,13,14-heptahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(1R,2S,3S,6S,7S,9R,10S,11S,12R,13S,14R)-2,3,6,9,11,13,14-heptahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
PubChem CID10553710
Molecular FormulaC25H35NO10
Molecular Weight509.55 g/mol
Exact Mass509.23
IUPAC Name[(1R,2S,3S,6S,7S,9R,10S,11S,12R,13S,14R)-2,3,6,9,11,13,14-heptahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-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@@](C)(O)CC[C@]35O)[C@@]2(O)[C@@]41C
InChIInChI=1S/C25H35NO10/c1-12(2)22(32)16(35-14(27)13-7-6-10-26-13)23(33)18(4)11-21(31)19(22,5)25(23,34)24(36-21)15(28)17(3,29)8-9-20(18,24)30/h6-7,10,12,15-16,26,28-34H,8-9,11H2,1-5H3/t15-,16+,17-,18-,19-,20-,21+,22+,23+,24+,25+/m0/s1
InChIKeyREYPEWVSBJSDJC-SGDCHRILSA-N
XLogP-1.07
TPSA192.93 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.55
LogP ≤ 5-1.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze [(1R,2S,3S,6S,7S,9R,10S,11S,12R,13S,14R)-2,3,6,9,11,13,14-heptahydroxy-3,7,10-trimethyl-11-propan-2-yl-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 [(1R,2S,3S,6S,7S,9R,10S,11S,12R,13S,14R)-2,3,6,9,11,13,14-heptahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [(1R,2S,3S,6S,7S,9R,10S,11S,12R,13S,14R)-2,3,6,9,11,13,14-heptahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate (CID 10553710) is [(1R,2S,3S,6S,7S,9R,10S,11S,12R,13S,14R)-2,3,6,9,11,13,14-heptahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(1R,2S,3S,6S,7S,9R,10S,11S,12R,13S,14R)-2,3,6,9,11,13,14-heptahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [(1R,2S,3S,6S,7S,9R,10S,11S,12R,13S,14R)-2,3,6,9,11,13,14-heptahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-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@@](C)(O)CC[C@]35O)[C@@]2(O)[C@@]41C.
What is the InChIKey of [(1R,2S,3S,6S,7S,9R,10S,11S,12R,13S,14R)-2,3,6,9,11,13,14-heptahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate?
The InChIKey is REYPEWVSBJSDJC-SGDCHRILSA-N. The full InChI is InChI=1S/C25H35NO10/c1-12(2)22(32)16(35-14(27)13-7-6-10-26-13)23(33)18(4)11-21(31)19(22,5)25(23,34)24(36-21)15(28)17(3,29)8-9-20(18,24)30/h6-7,10,12,15-16,26,28-34H,8-9,11H2,1-5H3/t15-,16+,17-,18-,19-,20-,21+,22+,23+,24+,25+/m0/s1.
What are the key properties of [(1R,2S,3S,6S,7S,9R,10S,11S,12R,13S,14R)-2,3,6,9,11,13,14-heptahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate?
[(1R,2S,3S,6S,7S,9R,10S,11S,12R,13S,14R)-2,3,6,9,11,13,14-heptahydroxy-3,7,10-trimethyl-11-propan-2-yl-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 -1.07, 3 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,6S,7S,9R,10S,11S,12R,13S,14R)-2,3,6,9,11,13,14-heptahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10553710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).