(11S,15S,17R)-17-methyl-6-propan-2-yl-5-[(11R,15S,17R)-2,4,7,9-tetrahydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-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

C35H28O14 — CID 162921003

About (11S,15S,17R)-17-methyl-6-propan-2-yl-5-[(11R,15S,17R)-2,4,7,9-tetrahydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-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,17R)-17-methyl-6-propan-2-yl-5-[(11R,15S,17R)-2,4,7,9-tetrahydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-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 162921003) has the molecular formula C35H28O14 and a molecular weight of 672.60 g/mol. Its IUPAC name is (11S,15S,17R)-17-methyl-6-propan-2-yl-5-[(11R,15S,17R)-2,4,7,9-tetrahydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-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,17R)-17-methyl-6-propan-2-yl-5-[(11R,15S,17R)-2,4,7,9-tetrahydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-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: 162921003
• Molecular Formula: C35H28O14
• Molecular Weight: 672.60 g/mol
• Exact Mass: 672.15
• IUPAC Name: (11S,15S,17R)-17-methyl-6-propan-2-yl-5-[(11R,15S,17R)-2,4,7,9-tetrahydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-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
• SMILES: CC(C)c1c(-c2cc(O)c3c(O)c4c(c(O)c3c2O)[C@@H](C)O[C@H]2CC(=O)O[C@H]42)c(=O)c2c(=O)c3c(c(=O)c=2c1=O)[C@@H]1OC(=O)C[C@@H]1O[C@@H]3C
• InChI: InChI=1S/C35H28O14/c1-8(2)17-20(31(43)24-23(28(17)40)33(45)26-19(30(24)42)10(4)47-14-7-16(38)49-35(14)26)11-5-12(36)21-22(27(11)39)29(41)18-9(3)46-13-6-15(37)48-34(13)25(18)32(21)44/h5,8-10,13-14,34-36,39,41,44H,6-7H2,1-4H3/t9-,10-,13+,14+,34+,35-/m1/s1
• InChIKey: NXOVGISKXNYBHX-NFUNLKLISA-N
• XLogP: 2.39
• TPSA: 220.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.60
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11S,15S,17R)-17-methyl-6-propan-2-yl-5-[(11R,15S,17R)-2,4,7,9-tetrahydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-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,17R)-17-methyl-6-propan-2-yl-5-[(11R,15S,17R)-2,4,7,9-tetrahydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-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 162921003) is (11S,15S,17R)-17-methyl-6-propan-2-yl-5-[(11R,15S,17R)-2,4,7,9-tetrahydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-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,17R)-17-methyl-6-propan-2-yl-5-[(11R,15S,17R)-2,4,7,9-tetrahydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-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,17R)-17-methyl-6-propan-2-yl-5-[(11R,15S,17R)-2,4,7,9-tetrahydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-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 CC(C)c1c(-c2cc(O)c3c(O)c4c(c(O)c3c2O)[C@@H](C)O[C@H]2CC(=O)O[C@H]42)c(=O)c2c(=O)c3c(c(=O)c=2c1=O)[C@@H]1OC(=O)C[C@@H]1O[C@@H]3C.

What is the InChIKey of (11S,15S,17R)-17-methyl-6-propan-2-yl-5-[(11R,15S,17R)-2,4,7,9-tetrahydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-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 NXOVGISKXNYBHX-NFUNLKLISA-N. The full InChI is InChI=1S/C35H28O14/c1-8(2)17-20(31(43)24-23(28(17)40)33(45)26-19(30(24)42)10(4)47-14-7-16(38)49-35(14)26)11-5-12(36)21-22(27(11)39)29(41)18-9(3)46-13-6-15(37)48-34(13)25(18)32(21)44/h5,8-10,13-14,34-36,39,41,44H,6-7H2,1-4H3/t9-,10-,13+,14+,34+,35-/m1/s1.

What are the key properties of (11S,15S,17R)-17-methyl-6-propan-2-yl-5-[(11R,15S,17R)-2,4,7,9-tetrahydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-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,17R)-17-methyl-6-propan-2-yl-5-[(11R,15S,17R)-2,4,7,9-tetrahydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-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 672.60 g/mol, XLogP of 2.39, 2 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,15S,17R)-17-methyl-6-propan-2-yl-5-[(11R,15S,17R)-2,4,7,9-tetrahydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-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 162921003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).