(1R,7R,9S,10R,13R,14R,17S,18S)-18-hydroxy-7,10,14-trimethyl-4-propan-2-ylpentacyclo[11.4.1.01,9.03,7.013,17]octadec-3-en-5-one

C24H36O2 — CID 134960861

IUPAC(1R,7R,9S,10R,13R,14R,17S,18S)-18-hydroxy-7,10,14-trimethyl-4-propan-2-ylpentacyclo[11.4.1.01,9.03,7.013,17]octadec-3-en-5-one
SMILESCC(C)C1=C2C[C@@]34[C@@H](O)[C@@]5(CC[C@@H](C)[C@@H]3C[C@]2(C)CC1=O)[C@@H]4CC[C@H]5C
InChIInChI=1S/C24H36O2/c1-13(2)20-17-11-24-16(10-22(17,5)12-18(20)25)14(3)8-9-23(21(24)26)15(4)6-7-19(23)24/h13-16,19,21,26H,6-12H2,1-5H3/t14-,15-,16+,19+,21+,22-,23-,24-/m1/s1
InChIKeyUJYXXQBNAVVHBT-MHISPKTKSA-N
MW356.55 g/mol
LogP5.15
Rot. Bonds1

About (1R,7R,9S,10R,13R,14R,17S,18S)-18-hydroxy-7,10,14-trimethyl-4-propan-2-ylpentacyclo[11.4.1.01,9.03,7.013,17]octadec-3-en-5-one

(1R,7R,9S,10R,13R,14R,17S,18S)-18-hydroxy-7,10,14-trimethyl-4-propan-2-ylpentacyclo[11.4.1.01,9.03,7.013,17]octadec-3-en-5-one (PubChem CID 134960861) has the molecular formula C24H36O2 and a molecular weight of 356.55 g/mol. Its IUPAC name is (1R,7R,9S,10R,13R,14R,17S,18S)-18-hydroxy-7,10,14-trimethyl-4-propan-2-ylpentacyclo[11.4.1.01,9.03,7.013,17]octadec-3-en-5-one.

Molecular Properties

Compound Name(1R,7R,9S,10R,13R,14R,17S,18S)-18-hydroxy-7,10,14-trimethyl-4-propan-2-ylpentacyclo[11.4.1.01,9.03,7.013,17]octadec-3-en-5-one
PubChem CID134960861
Molecular FormulaC24H36O2
Molecular Weight356.55 g/mol
Exact Mass356.27
IUPAC Name(1R,7R,9S,10R,13R,14R,17S,18S)-18-hydroxy-7,10,14-trimethyl-4-propan-2-ylpentacyclo[11.4.1.01,9.03,7.013,17]octadec-3-en-5-one
SMILESCC(C)C1=C2C[C@@]34[C@@H](O)[C@@]5(CC[C@@H](C)[C@@H]3C[C@]2(C)CC1=O)[C@@H]4CC[C@H]5C
InChIInChI=1S/C24H36O2/c1-13(2)20-17-11-24-16(10-22(17,5)12-18(20)25)14(3)8-9-23(21(24)26)15(4)6-7-19(23)24/h13-16,19,21,26H,6-12H2,1-5H3/t14-,15-,16+,19+,21+,22-,23-,24-/m1/s1
InChIKeyUJYXXQBNAVVHBT-MHISPKTKSA-N
XLogP5.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,7R,9S,10R,13R,14R,17S,18S)-18-hydroxy-7,10,14-trimethyl-4-propan-2-ylpentacyclo[11.4.1.01,9.03,7.013,17]octadec-3-en-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,7R,9S,10R,13R,14R,17S,18S)-18-hydroxy-7,10,14-trimethyl-4-propan-2-ylpentacyclo[11.4.1.01,9.03,7.013,17]octadec-3-en-5-one?
The IUPAC name of (1R,7R,9S,10R,13R,14R,17S,18S)-18-hydroxy-7,10,14-trimethyl-4-propan-2-ylpentacyclo[11.4.1.01,9.03,7.013,17]octadec-3-en-5-one (CID 134960861) is (1R,7R,9S,10R,13R,14R,17S,18S)-18-hydroxy-7,10,14-trimethyl-4-propan-2-ylpentacyclo[11.4.1.01,9.03,7.013,17]octadec-3-en-5-one.
What is the SMILES notation for (1R,7R,9S,10R,13R,14R,17S,18S)-18-hydroxy-7,10,14-trimethyl-4-propan-2-ylpentacyclo[11.4.1.01,9.03,7.013,17]octadec-3-en-5-one?
The canonical SMILES for (1R,7R,9S,10R,13R,14R,17S,18S)-18-hydroxy-7,10,14-trimethyl-4-propan-2-ylpentacyclo[11.4.1.01,9.03,7.013,17]octadec-3-en-5-one is CC(C)C1=C2C[C@@]34[C@@H](O)[C@@]5(CC[C@@H](C)[C@@H]3C[C@]2(C)CC1=O)[C@@H]4CC[C@H]5C.
What is the InChIKey of (1R,7R,9S,10R,13R,14R,17S,18S)-18-hydroxy-7,10,14-trimethyl-4-propan-2-ylpentacyclo[11.4.1.01,9.03,7.013,17]octadec-3-en-5-one?
The InChIKey is UJYXXQBNAVVHBT-MHISPKTKSA-N. The full InChI is InChI=1S/C24H36O2/c1-13(2)20-17-11-24-16(10-22(17,5)12-18(20)25)14(3)8-9-23(21(24)26)15(4)6-7-19(23)24/h13-16,19,21,26H,6-12H2,1-5H3/t14-,15-,16+,19+,21+,22-,23-,24-/m1/s1.
What are the key properties of (1R,7R,9S,10R,13R,14R,17S,18S)-18-hydroxy-7,10,14-trimethyl-4-propan-2-ylpentacyclo[11.4.1.01,9.03,7.013,17]octadec-3-en-5-one?
(1R,7R,9S,10R,13R,14R,17S,18S)-18-hydroxy-7,10,14-trimethyl-4-propan-2-ylpentacyclo[11.4.1.01,9.03,7.013,17]octadec-3-en-5-one has a molecular weight of 356.55 g/mol, XLogP of 5.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R,9S,10R,13R,14R,17S,18S)-18-hydroxy-7,10,14-trimethyl-4-propan-2-ylpentacyclo[11.4.1.01,9.03,7.013,17]octadec-3-en-5-one is sourced from PubChem (CID 134960861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).