(1R,2S,4S,6E,8S,11R,12R,13S,14R,15R,22R)-13-hydroxy-2,4,6,8,12,14,19,24,24-nonamethyl-23,25,26,27-tetraoxapentacyclo[18.5.1.111,15.01,22.016,21]heptacosa-6,16(21),19-triene-17,18-dione

C32H46O7 — CID 10792599

IUPAC(1R,2S,4S,6E,8S,11R,12R,13S,14R,15R,22R)-13-hydroxy-2,4,6,8,12,14,19,24,24-nonamethyl-23,25,26,27-tetraoxapentacyclo[18.5.1.111,15.01,22.016,21]heptacosa-6,16(21),19-triene-17,18-dione
SMILESCC1=C2O[C@]34OC(C)(C)O[C@@H]3C2=C(C(=O)C1=O)[C@@H]1O[C@H](CC[C@H](C)/C=C(/C)C[C@@H](C)C[C@@H]4C)[C@H](C)[C@H](O)[C@H]1C
InChIInChI=1S/C32H46O7/c1-15-10-11-22-19(5)25(33)20(6)28(36-22)23-24-29(21(7)26(34)27(23)35)37-32(30(24)38-31(8,9)39-32)18(4)14-17(3)13-16(2)12-15/h12,15,17-20,22,25,28,30,33H,10-11,13-14H2,1-9H3/b16-12-/t15-,17+,18-,19-,20+,22+,25-,28+,30+,32+/m0/s1
InChIKeySSWFMUORMQNBBX-QOMNGMKMSA-N
MW542.71 g/mol
LogP5.42
Rot. Bonds

About (1R,2S,4S,6E,8S,11R,12R,13S,14R,15R,22R)-13-hydroxy-2,4,6,8,12,14,19,24,24-nonamethyl-23,25,26,27-tetraoxapentacyclo[18.5.1.111,15.01,22.016,21]heptacosa-6,16(21),19-triene-17,18-dione

(1R,2S,4S,6E,8S,11R,12R,13S,14R,15R,22R)-13-hydroxy-2,4,6,8,12,14,19,24,24-nonamethyl-23,25,26,27-tetraoxapentacyclo[18.5.1.111,15.01,22.016,21]heptacosa-6,16(21),19-triene-17,18-dione (PubChem CID 10792599) has the molecular formula C32H46O7 and a molecular weight of 542.71 g/mol. Its IUPAC name is (1R,2S,4S,6E,8S,11R,12R,13S,14R,15R,22R)-13-hydroxy-2,4,6,8,12,14,19,24,24-nonamethyl-23,25,26,27-tetraoxapentacyclo[18.5.1.111,15.01,22.016,21]heptacosa-6,16(21),19-triene-17,18-dione.

Molecular Properties

Compound Name(1R,2S,4S,6E,8S,11R,12R,13S,14R,15R,22R)-13-hydroxy-2,4,6,8,12,14,19,24,24-nonamethyl-23,25,26,27-tetraoxapentacyclo[18.5.1.111,15.01,22.016,21]heptacosa-6,16(21),19-triene-17,18-dione
PubChem CID10792599
Molecular FormulaC32H46O7
Molecular Weight542.71 g/mol
Exact Mass542.32
IUPAC Name(1R,2S,4S,6E,8S,11R,12R,13S,14R,15R,22R)-13-hydroxy-2,4,6,8,12,14,19,24,24-nonamethyl-23,25,26,27-tetraoxapentacyclo[18.5.1.111,15.01,22.016,21]heptacosa-6,16(21),19-triene-17,18-dione
SMILESCC1=C2O[C@]34OC(C)(C)O[C@@H]3C2=C(C(=O)C1=O)[C@@H]1O[C@H](CC[C@H](C)/C=C(/C)C[C@@H](C)C[C@@H]4C)[C@H](C)[C@H](O)[C@H]1C
InChIInChI=1S/C32H46O7/c1-15-10-11-22-19(5)25(33)20(6)28(36-22)23-24-29(21(7)26(34)27(23)35)37-32(30(24)38-31(8,9)39-32)18(4)14-17(3)13-16(2)12-15/h12,15,17-20,22,25,28,30,33H,10-11,13-14H2,1-9H3/b16-12-/t15-,17+,18-,19-,20+,22+,25-,28+,30+,32+/m0/s1
InChIKeySSWFMUORMQNBBX-QOMNGMKMSA-N
XLogP5.42
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.71
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,4S,6E,8S,11R,12R,13S,14R,15R,22R)-13-hydroxy-2,4,6,8,12,14,19,24,24-nonamethyl-23,25,26,27-tetraoxapentacyclo[18.5.1.111,15.01,22.016,21]heptacosa-6,16(21),19-triene-17,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,6E,8S,11R,12R,13S,14R,15R,22R)-13-hydroxy-2,4,6,8,12,14,19,24,24-nonamethyl-23,25,26,27-tetraoxapentacyclo[18.5.1.111,15.01,22.016,21]heptacosa-6,16(21),19-triene-17,18-dione?
The IUPAC name of (1R,2S,4S,6E,8S,11R,12R,13S,14R,15R,22R)-13-hydroxy-2,4,6,8,12,14,19,24,24-nonamethyl-23,25,26,27-tetraoxapentacyclo[18.5.1.111,15.01,22.016,21]heptacosa-6,16(21),19-triene-17,18-dione (CID 10792599) is (1R,2S,4S,6E,8S,11R,12R,13S,14R,15R,22R)-13-hydroxy-2,4,6,8,12,14,19,24,24-nonamethyl-23,25,26,27-tetraoxapentacyclo[18.5.1.111,15.01,22.016,21]heptacosa-6,16(21),19-triene-17,18-dione.
What is the SMILES notation for (1R,2S,4S,6E,8S,11R,12R,13S,14R,15R,22R)-13-hydroxy-2,4,6,8,12,14,19,24,24-nonamethyl-23,25,26,27-tetraoxapentacyclo[18.5.1.111,15.01,22.016,21]heptacosa-6,16(21),19-triene-17,18-dione?
The canonical SMILES for (1R,2S,4S,6E,8S,11R,12R,13S,14R,15R,22R)-13-hydroxy-2,4,6,8,12,14,19,24,24-nonamethyl-23,25,26,27-tetraoxapentacyclo[18.5.1.111,15.01,22.016,21]heptacosa-6,16(21),19-triene-17,18-dione is CC1=C2O[C@]34OC(C)(C)O[C@@H]3C2=C(C(=O)C1=O)[C@@H]1O[C@H](CC[C@H](C)/C=C(/C)C[C@@H](C)C[C@@H]4C)[C@H](C)[C@H](O)[C@H]1C.
What is the InChIKey of (1R,2S,4S,6E,8S,11R,12R,13S,14R,15R,22R)-13-hydroxy-2,4,6,8,12,14,19,24,24-nonamethyl-23,25,26,27-tetraoxapentacyclo[18.5.1.111,15.01,22.016,21]heptacosa-6,16(21),19-triene-17,18-dione?
The InChIKey is SSWFMUORMQNBBX-QOMNGMKMSA-N. The full InChI is InChI=1S/C32H46O7/c1-15-10-11-22-19(5)25(33)20(6)28(36-22)23-24-29(21(7)26(34)27(23)35)37-32(30(24)38-31(8,9)39-32)18(4)14-17(3)13-16(2)12-15/h12,15,17-20,22,25,28,30,33H,10-11,13-14H2,1-9H3/b16-12-/t15-,17+,18-,19-,20+,22+,25-,28+,30+,32+/m0/s1.
What are the key properties of (1R,2S,4S,6E,8S,11R,12R,13S,14R,15R,22R)-13-hydroxy-2,4,6,8,12,14,19,24,24-nonamethyl-23,25,26,27-tetraoxapentacyclo[18.5.1.111,15.01,22.016,21]heptacosa-6,16(21),19-triene-17,18-dione?
(1R,2S,4S,6E,8S,11R,12R,13S,14R,15R,22R)-13-hydroxy-2,4,6,8,12,14,19,24,24-nonamethyl-23,25,26,27-tetraoxapentacyclo[18.5.1.111,15.01,22.016,21]heptacosa-6,16(21),19-triene-17,18-dione has a molecular weight of 542.71 g/mol, XLogP of 5.42, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,6E,8S,11R,12R,13S,14R,15R,22R)-13-hydroxy-2,4,6,8,12,14,19,24,24-nonamethyl-23,25,26,27-tetraoxapentacyclo[18.5.1.111,15.01,22.016,21]heptacosa-6,16(21),19-triene-17,18-dione is sourced from PubChem (CID 10792599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).