(1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6,12-tetrahydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one

C20H28O6 — CID 59053144

IUPAC(1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6,12-tetrahydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
SMILESCC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@@H]1C(C)(C)[C@]1(O)C[C@H]3C
InChIInChI=1S/C20H28O6/c1-9-6-18-10(2)7-19(25)13(17(19,3)4)12(16(18)24)5-11(8-21)15(23)20(18,26)14(9)22/h5-6,10,12-15,21-23,25-26H,7-8H2,1-4H3/t10-,12+,13-,14+,15-,18+,19+,20-/m1/s1
InChIKeyZSPXKHAAFMQTEE-JNMPHPAFSA-N
MW364.44 g/mol
LogP-0.07
Rot. Bonds1

About (1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6,12-tetrahydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one

(1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6,12-tetrahydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one (PubChem CID 59053144) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is (1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6,12-tetrahydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one.

Molecular Properties

Compound Name(1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6,12-tetrahydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
PubChem CID59053144
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name(1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6,12-tetrahydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
SMILESCC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@@H]1C(C)(C)[C@]1(O)C[C@H]3C
InChIInChI=1S/C20H28O6/c1-9-6-18-10(2)7-19(25)13(17(19,3)4)12(16(18)24)5-11(8-21)15(23)20(18,26)14(9)22/h5-6,10,12-15,21-23,25-26H,7-8H2,1-4H3/t10-,12+,13-,14+,15-,18+,19+,20-/m1/s1
InChIKeyZSPXKHAAFMQTEE-JNMPHPAFSA-N
XLogP-0.07
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 5-0.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6,12-tetrahydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6,12-tetrahydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one?
The IUPAC name of (1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6,12-tetrahydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one (CID 59053144) is (1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6,12-tetrahydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one.
What is the SMILES notation for (1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6,12-tetrahydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one?
The canonical SMILES for (1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6,12-tetrahydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one is CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@@H]1C(C)(C)[C@]1(O)C[C@H]3C.
What is the InChIKey of (1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6,12-tetrahydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one?
The InChIKey is ZSPXKHAAFMQTEE-JNMPHPAFSA-N. The full InChI is InChI=1S/C20H28O6/c1-9-6-18-10(2)7-19(25)13(17(19,3)4)12(16(18)24)5-11(8-21)15(23)20(18,26)14(9)22/h5-6,10,12-15,21-23,25-26H,7-8H2,1-4H3/t10-,12+,13-,14+,15-,18+,19+,20-/m1/s1.
What are the key properties of (1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6,12-tetrahydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one?
(1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6,12-tetrahydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one has a molecular weight of 364.44 g/mol, XLogP of -0.07, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6,12-tetrahydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one is sourced from PubChem (CID 59053144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).