[(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

C28H38N2O9 — CID 10347420

IUPAC[(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
SMILESCC1=C(C(C)C)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)CC(=O)O[C@@]4([C@H](OC(=O)CCN)[C@@H](C)CC[C@]34O)[C@@]12O
InChIInChI=1S/C28H38N2O9/c1-14(2)20-16(4)26(35)27(36,22(20)38-23(33)17-7-6-12-30-17)24(5)13-19(32)39-28(26)21(37-18(31)9-11-29)15(3)8-10-25(24,28)34/h6-7,12,14-15,21-22,30,34-36H,8-11,13,29H2,1-5H3/t15-,21+,22+,24-,25-,26+,27+,28+/m0/s1
InChIKeyNJCSEUYLWFFKSS-YIUFQTCSSA-N
MW546.62 g/mol
LogP1.12
Rot. Bonds6

About [(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

[(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 (PubChem CID 10347420) has the molecular formula C28H38N2O9 and a molecular weight of 546.62 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10347420
Molecular FormulaC28H38N2O9
Molecular Weight546.62 g/mol
Exact Mass546.26
IUPAC Name[(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
SMILESCC1=C(C(C)C)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)CC(=O)O[C@@]4([C@H](OC(=O)CCN)[C@@H](C)CC[C@]34O)[C@@]12O
InChIInChI=1S/C28H38N2O9/c1-14(2)20-16(4)26(35)27(36,22(20)38-23(33)17-7-6-12-30-17)24(5)13-19(32)39-28(26)21(37-18(31)9-11-29)15(3)8-10-25(24,28)34/h6-7,12,14-15,21-22,30,34-36H,8-11,13,29H2,1-5H3/t15-,21+,22+,24-,25-,26+,27+,28+/m0/s1
InChIKeyNJCSEUYLWFFKSS-YIUFQTCSSA-N
XLogP1.12
TPSA181.40 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 51.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1=C(C(C)C)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)CC(=O)O[C@@]4([C@H](OC(=O)CCN)[C@@H](C)CC[C@]34O)[C@@]12O.
What is the InChIKey of [(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?
The InChIKey is NJCSEUYLWFFKSS-YIUFQTCSSA-N. The full InChI is InChI=1S/C28H38N2O9/c1-14(2)20-16(4)26(35)27(36,22(20)38-23(33)17-7-6-12-30-17)24(5)13-19(32)39-28(26)21(37-18(31)9-11-29)15(3)8-10-25(24,28)34/h6-7,12,14-15,21-22,30,34-36H,8-11,13,29H2,1-5H3/t15-,21+,22+,24-,25-,26+,27+,28+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 546.62 g/mol, XLogP of 1.12, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10347420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).