5-[(1R,6R,7R,9S,10E,12S,17S,29S,32R)-9,32-dihydroxy-6,10,13,19,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azoniahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one

C42H64NO7+ — CID 171121137

IUPAC5-[(1R,6R,7R,9S,10E,12S,17S,29S,32R)-9,32-dihydroxy-6,10,13,19,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azoniahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one
SMILESC=C1CCCC2=[NH+]CCC(C)C[C@]23CCC(C2CC(C)C(=O)O2)=C(C)[C@@H]3/C=C(/C)[C@@H](O)C[C@H]2OC3(CC[C@@]4(O[C@@H](CC[C@@]4(C)O)C1)O3)C[C@H]2C
InChIInChI=1S/C42H63NO7/c1-25-9-8-10-37-40(23-26(2)13-18-43-37)15-12-32(36-21-28(4)38(45)47-36)30(6)33(40)20-27(3)34(44)22-35-29(5)24-41(49-35)16-17-42(50-41)39(7,46)14-11-31(19-25)48-42/h20,26,28-29,31,33-36,44,46H,1,8-19,21-24H2,2-7H3/p+1/b27-20-/t26?,28?,29-,31+,33+,34+,35-,36?,39-,40+,41?,42-/m1/s1
InChIKeyNFTSQKUKGJKMNQ-AZSGTTFVSA-O
MW694.97 g/mol
LogP5.99
Rot. Bonds1

About 5-[(1R,6R,7R,9S,10E,12S,17S,29S,32R)-9,32-dihydroxy-6,10,13,19,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azoniahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one

5-[(1R,6R,7R,9S,10E,12S,17S,29S,32R)-9,32-dihydroxy-6,10,13,19,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azoniahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one (PubChem CID 171121137) has the molecular formula C42H64NO7+ and a molecular weight of 694.97 g/mol. Its IUPAC name is 5-[(1R,6R,7R,9S,10E,12S,17S,29S,32R)-9,32-dihydroxy-6,10,13,19,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azoniahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one.

Molecular Properties

Compound Name5-[(1R,6R,7R,9S,10E,12S,17S,29S,32R)-9,32-dihydroxy-6,10,13,19,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azoniahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one
PubChem CID171121137
Molecular FormulaC42H64NO7+
Molecular Weight694.97 g/mol
Exact Mass694.47
IUPAC Name5-[(1R,6R,7R,9S,10E,12S,17S,29S,32R)-9,32-dihydroxy-6,10,13,19,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azoniahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one
SMILESC=C1CCCC2=[NH+]CCC(C)C[C@]23CCC(C2CC(C)C(=O)O2)=C(C)[C@@H]3/C=C(/C)[C@@H](O)C[C@H]2OC3(CC[C@@]4(O[C@@H](CC[C@@]4(C)O)C1)O3)C[C@H]2C
InChIInChI=1S/C42H63NO7/c1-25-9-8-10-37-40(23-26(2)13-18-43-37)15-12-32(36-21-28(4)38(45)47-36)30(6)33(40)20-27(3)34(44)22-35-29(5)24-41(49-35)16-17-42(50-41)39(7,46)14-11-31(19-25)48-42/h20,26,28-29,31,33-36,44,46H,1,8-19,21-24H2,2-7H3/p+1/b27-20-/t26?,28?,29-,31+,33+,34+,35-,36?,39-,40+,41?,42-/m1/s1
InChIKeyNFTSQKUKGJKMNQ-AZSGTTFVSA-O
XLogP5.99
TPSA108.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.97
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[(1R,6R,7R,9S,10E,12S,17S,29S,32R)-9,32-dihydroxy-6,10,13,19,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azoniahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,6R,7R,9S,10E,12S,17S,29S,32R)-9,32-dihydroxy-6,10,13,19,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azoniahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one?
The IUPAC name of 5-[(1R,6R,7R,9S,10E,12S,17S,29S,32R)-9,32-dihydroxy-6,10,13,19,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azoniahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one (CID 171121137) is 5-[(1R,6R,7R,9S,10E,12S,17S,29S,32R)-9,32-dihydroxy-6,10,13,19,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azoniahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one.
What is the SMILES notation for 5-[(1R,6R,7R,9S,10E,12S,17S,29S,32R)-9,32-dihydroxy-6,10,13,19,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azoniahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one?
The canonical SMILES for 5-[(1R,6R,7R,9S,10E,12S,17S,29S,32R)-9,32-dihydroxy-6,10,13,19,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azoniahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one is C=C1CCCC2=[NH+]CCC(C)C[C@]23CCC(C2CC(C)C(=O)O2)=C(C)[C@@H]3/C=C(/C)[C@@H](O)C[C@H]2OC3(CC[C@@]4(O[C@@H](CC[C@@]4(C)O)C1)O3)C[C@H]2C.
What is the InChIKey of 5-[(1R,6R,7R,9S,10E,12S,17S,29S,32R)-9,32-dihydroxy-6,10,13,19,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azoniahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one?
The InChIKey is NFTSQKUKGJKMNQ-AZSGTTFVSA-O. The full InChI is InChI=1S/C42H63NO7/c1-25-9-8-10-37-40(23-26(2)13-18-43-37)15-12-32(36-21-28(4)38(45)47-36)30(6)33(40)20-27(3)34(44)22-35-29(5)24-41(49-35)16-17-42(50-41)39(7,46)14-11-31(19-25)48-42/h20,26,28-29,31,33-36,44,46H,1,8-19,21-24H2,2-7H3/p+1/b27-20-/t26?,28?,29-,31+,33+,34+,35-,36?,39-,40+,41?,42-/m1/s1.
What are the key properties of 5-[(1R,6R,7R,9S,10E,12S,17S,29S,32R)-9,32-dihydroxy-6,10,13,19,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azoniahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one?
5-[(1R,6R,7R,9S,10E,12S,17S,29S,32R)-9,32-dihydroxy-6,10,13,19,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azoniahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one has a molecular weight of 694.97 g/mol, XLogP of 5.99, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,6R,7R,9S,10E,12S,17S,29S,32R)-9,32-dihydroxy-6,10,13,19,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azoniahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one is sourced from PubChem (CID 171121137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).