(11S,15S,17S)-17-methyl-5-[(11R,15R,17R)-2,7,9-trihydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-5-yl]-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone

C32H22O13 — CID 162946332

IUPAC(11S,15S,17S)-17-methyl-5-[(11R,15R,17R)-2,7,9-trihydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-5-yl]-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone
SMILESC[C@@H]1O[C@H]2CC(=O)O[C@H]2c2c1c(=O)c1c(=O)c(-c3cc(O)c4c(O)c5c(c(O)c4c3)[C@@H](C)O[C@@H]3CC(=O)O[C@H]53)cc(=O)c=1c2=O
InChIInChI=1S/C32H22O13/c1-8-19-24(31-15(42-8)6-17(35)44-31)29(40)21-12(27(19)38)3-10(4-13(21)33)11-5-14(34)22-23(26(11)37)28(39)20-9(2)43-16-7-18(36)45-32(16)25(20)30(22)41/h3-5,8-9,15-16,31-33,38,40H,6-7H2,1-2H3/t8-,9+,15-,16+,31+,32-/m1/s1
InChIKeyRGSLIARMZRMUIB-UBRXMYJKSA-N
MW614.52 g/mol
LogP1.56
Rot. Bonds1

About (11S,15S,17S)-17-methyl-5-[(11R,15R,17R)-2,7,9-trihydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-5-yl]-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone

(11S,15S,17S)-17-methyl-5-[(11R,15R,17R)-2,7,9-trihydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-5-yl]-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone (PubChem CID 162946332) has the molecular formula C32H22O13 and a molecular weight of 614.52 g/mol. Its IUPAC name is (11S,15S,17S)-17-methyl-5-[(11R,15R,17R)-2,7,9-trihydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-5-yl]-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone.

Molecular Properties

Compound Name(11S,15S,17S)-17-methyl-5-[(11R,15R,17R)-2,7,9-trihydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-5-yl]-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone
PubChem CID162946332
Molecular FormulaC32H22O13
Molecular Weight614.52 g/mol
Exact Mass614.11
IUPAC Name(11S,15S,17S)-17-methyl-5-[(11R,15R,17R)-2,7,9-trihydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-5-yl]-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone
SMILESC[C@@H]1O[C@H]2CC(=O)O[C@H]2c2c1c(=O)c1c(=O)c(-c3cc(O)c4c(O)c5c(c(O)c4c3)[C@@H](C)O[C@@H]3CC(=O)O[C@H]53)cc(=O)c=1c2=O
InChIInChI=1S/C32H22O13/c1-8-19-24(31-15(42-8)6-17(35)44-31)29(40)21-12(27(19)38)3-10(4-13(21)33)11-5-14(34)22-23(26(11)37)28(39)20-9(2)43-16-7-18(36)45-32(16)25(20)30(22)41/h3-5,8-9,15-16,31-33,38,40H,6-7H2,1-2H3/t8-,9+,15-,16+,31+,32-/m1/s1
InChIKeyRGSLIARMZRMUIB-UBRXMYJKSA-N
XLogP1.56
TPSA200.03 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.52
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze (11S,15S,17S)-17-methyl-5-[(11R,15R,17R)-2,7,9-trihydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-5-yl]-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone with MolForge

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Related Compounds

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CID 118500705
(13S)-23-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,15,19-trihydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4,6(14),15-tetraene-3,9,17-trione
CID 154804757
(3aS,5R,9bS)-6,9-dimethoxy-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one
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(11S,15S,17S)-6-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione
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(11R,15R,17R)-4-hydroxy-5-[(11R,15R,17R)-4-hydroxy-17-methyl-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraen-5-yl]-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione
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CID 118500706
(11R,15R,17R)-2,4,5,9-tetramethoxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-13-one
CID 56590221
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13-hydroxy-20-(1-hydroxyethyl)-9-methyl-4,8-dioxa-21-azahexacyclo[10.9.1.02,10.03,7.016,22.017,21]docosa-1(22),2(10),12,14,16-pentaene-5,11-dione
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Frequently Asked Questions

What is the IUPAC name of (11S,15S,17S)-17-methyl-5-[(11R,15R,17R)-2,7,9-trihydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-5-yl]-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone?
The IUPAC name of (11S,15S,17S)-17-methyl-5-[(11R,15R,17R)-2,7,9-trihydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-5-yl]-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone (CID 162946332) is (11S,15S,17S)-17-methyl-5-[(11R,15R,17R)-2,7,9-trihydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-5-yl]-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone.
What is the SMILES notation for (11S,15S,17S)-17-methyl-5-[(11R,15R,17R)-2,7,9-trihydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-5-yl]-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone?
The canonical SMILES for (11S,15S,17S)-17-methyl-5-[(11R,15R,17R)-2,7,9-trihydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-5-yl]-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone is C[C@@H]1O[C@H]2CC(=O)O[C@H]2c2c1c(=O)c1c(=O)c(-c3cc(O)c4c(O)c5c(c(O)c4c3)[C@@H](C)O[C@@H]3CC(=O)O[C@H]53)cc(=O)c=1c2=O.
What is the InChIKey of (11S,15S,17S)-17-methyl-5-[(11R,15R,17R)-2,7,9-trihydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-5-yl]-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone?
The InChIKey is RGSLIARMZRMUIB-UBRXMYJKSA-N. The full InChI is InChI=1S/C32H22O13/c1-8-19-24(31-15(42-8)6-17(35)44-31)29(40)21-12(27(19)38)3-10(4-13(21)33)11-5-14(34)22-23(26(11)37)28(39)20-9(2)43-16-7-18(36)45-32(16)25(20)30(22)41/h3-5,8-9,15-16,31-33,38,40H,6-7H2,1-2H3/t8-,9+,15-,16+,31+,32-/m1/s1.
What are the key properties of (11S,15S,17S)-17-methyl-5-[(11R,15R,17R)-2,7,9-trihydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-5-yl]-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone?
(11S,15S,17S)-17-methyl-5-[(11R,15R,17R)-2,7,9-trihydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-5-yl]-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone has a molecular weight of 614.52 g/mol, XLogP of 1.56, 1 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,15S,17S)-17-methyl-5-[(11R,15R,17R)-2,7,9-trihydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-5-yl]-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone is sourced from PubChem (CID 162946332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).