[(1S,2S,5S,6R,7R,9S,10R,11S,12R)-2,6,9,11-tetrahydroxy-11-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-13,15-dioxo-8-oxatetracyclo[7.4.1.17,10.02,7]pentadecan-12-yl] 1H-pyrrole-2-carboxylate

C25H33NO10 — CID 10577541

IUPAC[(1S,2S,5S,6R,7R,9S,10R,11S,12R)-2,6,9,11-tetrahydroxy-11-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-13,15-dioxo-8-oxatetracyclo[7.4.1.17,10.02,7]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
SMILESC[C@H]1CC[C@@]2(O)[C@]3(O[C@@]4(O)C[C@]2(C)C(=O)[C@H](OC(=O)c2ccc[nH]2)[C@](O)(C(C)(C)O)[C@]4(C)C3=O)[C@@H]1O
InChIInChI=1S/C25H33NO10/c1-12-8-9-22(32)20(4)11-23(33)21(5,18(30)24(22,36-23)14(12)27)25(34,19(2,3)31)16(15(20)28)35-17(29)13-7-6-10-26-13/h6-7,10,12,14,16,26-27,31-34H,8-9,11H2,1-5H3/t12-,14+,16-,20+,21+,22-,23-,24-,25-/m0/s1
InChIKeyHRXSROONBWLIAH-AKUKQCMKSA-N
MW507.54 g/mol
LogP-0.41
Rot. Bonds3

About [(1S,2S,5S,6R,7R,9S,10R,11S,12R)-2,6,9,11-tetrahydroxy-11-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-13,15-dioxo-8-oxatetracyclo[7.4.1.17,10.02,7]pentadecan-12-yl] 1H-pyrrole-2-carboxylate

[(1S,2S,5S,6R,7R,9S,10R,11S,12R)-2,6,9,11-tetrahydroxy-11-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-13,15-dioxo-8-oxatetracyclo[7.4.1.17,10.02,7]pentadecan-12-yl] 1H-pyrrole-2-carboxylate (PubChem CID 10577541) has the molecular formula C25H33NO10 and a molecular weight of 507.54 g/mol. Its IUPAC name is [(1S,2S,5S,6R,7R,9S,10R,11S,12R)-2,6,9,11-tetrahydroxy-11-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-13,15-dioxo-8-oxatetracyclo[7.4.1.17,10.02,7]pentadecan-12-yl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(1S,2S,5S,6R,7R,9S,10R,11S,12R)-2,6,9,11-tetrahydroxy-11-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-13,15-dioxo-8-oxatetracyclo[7.4.1.17,10.02,7]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
PubChem CID10577541
Molecular FormulaC25H33NO10
Molecular Weight507.54 g/mol
Exact Mass507.21
IUPAC Name[(1S,2S,5S,6R,7R,9S,10R,11S,12R)-2,6,9,11-tetrahydroxy-11-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-13,15-dioxo-8-oxatetracyclo[7.4.1.17,10.02,7]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
SMILESC[C@H]1CC[C@@]2(O)[C@]3(O[C@@]4(O)C[C@]2(C)C(=O)[C@H](OC(=O)c2ccc[nH]2)[C@](O)(C(C)(C)O)[C@]4(C)C3=O)[C@@H]1O
InChIInChI=1S/C25H33NO10/c1-12-8-9-22(32)20(4)11-23(33)21(5,18(30)24(22,36-23)14(12)27)25(34,19(2,3)31)16(15(20)28)35-17(29)13-7-6-10-26-13/h6-7,10,12,14,16,26-27,31-34H,8-9,11H2,1-5H3/t12-,14+,16-,20+,21+,22-,23-,24-,25-/m0/s1
InChIKeyHRXSROONBWLIAH-AKUKQCMKSA-N
XLogP-0.41
TPSA186.61 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.54
LogP ≤ 5-0.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze [(1S,2S,5S,6R,7R,9S,10R,11S,12R)-2,6,9,11-tetrahydroxy-11-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-13,15-dioxo-8-oxatetracyclo[7.4.1.17,10.02,7]pentadecan-12-yl] 1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

[(1R,6S,7S,9S,10R,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] 1H-pyrrole-2-carboxylate
CID 134694876
[(1R,2R,3S,6S,7S,9S,10R,11R,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] 1H-pyrrole-2-carboxylate
CID 6610313
[(1S,2S,3S,6S,7S,9S,10R,11S,12S,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] 1H-pyrrole-2-carboxylate
CID 58918740
[(1R,2R,3S,6R,7S,9S,10R,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] 1H-pyrrole-2-carboxylate
CID 162906451
[(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
[(1R,2R,5R,6S,7S,8S,11S,12R)-12-(3-aminopropanoyloxy)-2,6,8-trihydroxy-3,7,11-trimethyl-14-oxo-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-5-yl] 1H-pyrrole-2-carboxylate
CID 10347420
(1R,2S,5S,6R,7R,9S,10S)-2,6,9-trihydroxy-11-[(2R)-1-hydroxypropan-2-yl]-1,5,10-trimethyl-8-oxatetracyclo[7.4.1.17,10.02,7]pentadec-11-ene-13,15-dione
CID 153274526
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 1H-pyrrole-2-carboxylate
CID 10825025
[(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
[(1R,2E,3S,6S,7S,9S,10R,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-2-hydroxyimino-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 10529571
[(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
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1H-pyrrole-2-carboxylate
CID 73157715

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,6R,7R,9S,10R,11S,12R)-2,6,9,11-tetrahydroxy-11-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-13,15-dioxo-8-oxatetracyclo[7.4.1.17,10.02,7]pentadecan-12-yl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [(1S,2S,5S,6R,7R,9S,10R,11S,12R)-2,6,9,11-tetrahydroxy-11-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-13,15-dioxo-8-oxatetracyclo[7.4.1.17,10.02,7]pentadecan-12-yl] 1H-pyrrole-2-carboxylate (CID 10577541) is [(1S,2S,5S,6R,7R,9S,10R,11S,12R)-2,6,9,11-tetrahydroxy-11-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-13,15-dioxo-8-oxatetracyclo[7.4.1.17,10.02,7]pentadecan-12-yl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(1S,2S,5S,6R,7R,9S,10R,11S,12R)-2,6,9,11-tetrahydroxy-11-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-13,15-dioxo-8-oxatetracyclo[7.4.1.17,10.02,7]pentadecan-12-yl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [(1S,2S,5S,6R,7R,9S,10R,11S,12R)-2,6,9,11-tetrahydroxy-11-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-13,15-dioxo-8-oxatetracyclo[7.4.1.17,10.02,7]pentadecan-12-yl] 1H-pyrrole-2-carboxylate is C[C@H]1CC[C@@]2(O)[C@]3(O[C@@]4(O)C[C@]2(C)C(=O)[C@H](OC(=O)c2ccc[nH]2)[C@](O)(C(C)(C)O)[C@]4(C)C3=O)[C@@H]1O.
What is the InChIKey of [(1S,2S,5S,6R,7R,9S,10R,11S,12R)-2,6,9,11-tetrahydroxy-11-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-13,15-dioxo-8-oxatetracyclo[7.4.1.17,10.02,7]pentadecan-12-yl] 1H-pyrrole-2-carboxylate?
The InChIKey is HRXSROONBWLIAH-AKUKQCMKSA-N. The full InChI is InChI=1S/C25H33NO10/c1-12-8-9-22(32)20(4)11-23(33)21(5,18(30)24(22,36-23)14(12)27)25(34,19(2,3)31)16(15(20)28)35-17(29)13-7-6-10-26-13/h6-7,10,12,14,16,26-27,31-34H,8-9,11H2,1-5H3/t12-,14+,16-,20+,21+,22-,23-,24-,25-/m0/s1.
What are the key properties of [(1S,2S,5S,6R,7R,9S,10R,11S,12R)-2,6,9,11-tetrahydroxy-11-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-13,15-dioxo-8-oxatetracyclo[7.4.1.17,10.02,7]pentadecan-12-yl] 1H-pyrrole-2-carboxylate?
[(1S,2S,5S,6R,7R,9S,10R,11S,12R)-2,6,9,11-tetrahydroxy-11-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-13,15-dioxo-8-oxatetracyclo[7.4.1.17,10.02,7]pentadecan-12-yl] 1H-pyrrole-2-carboxylate has a molecular weight of 507.54 g/mol, XLogP of -0.41, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,6R,7R,9S,10R,11S,12R)-2,6,9,11-tetrahydroxy-11-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-13,15-dioxo-8-oxatetracyclo[7.4.1.17,10.02,7]pentadecan-12-yl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10577541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).