(1R,2R,5S,7Z,10S,13R,14R,19R)-1,2,5,14,18,18-hexamethyl-8-propan-2-yltetracyclo[11.8.0.02,10.014,19]henicos-7-ene-6,9,17-trione

C30H46O3 — CID 71567452

IUPAC(1R,2R,5S,7Z,10S,13R,14R,19R)-1,2,5,14,18,18-hexamethyl-8-propan-2-yltetracyclo[11.8.0.02,10.014,19]henicos-7-ene-6,9,17-trione
SMILESCC(C)/C1=C/C(=O)[C@@H](C)CC[C@]2(C)[C@H](CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]32C)C1=O
InChIInChI=1S/C30H46O3/c1-18(2)20-17-22(31)19(3)11-15-29(7)21(26(20)33)9-10-24-28(6)14-13-25(32)27(4,5)23(28)12-16-30(24,29)8/h17-19,21,23-24H,9-16H2,1-8H3/b20-17-/t19-,21+,23-,24+,28-,29+,30+/m0/s1
InChIKeyRHSUFOOXFMIGFU-AAULKFAKSA-N
MW454.70 g/mol
LogP6.98
Rot. Bonds1

About (1R,2R,5S,7Z,10S,13R,14R,19R)-1,2,5,14,18,18-hexamethyl-8-propan-2-yltetracyclo[11.8.0.02,10.014,19]henicos-7-ene-6,9,17-trione

(1R,2R,5S,7Z,10S,13R,14R,19R)-1,2,5,14,18,18-hexamethyl-8-propan-2-yltetracyclo[11.8.0.02,10.014,19]henicos-7-ene-6,9,17-trione (PubChem CID 71567452) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is (1R,2R,5S,7Z,10S,13R,14R,19R)-1,2,5,14,18,18-hexamethyl-8-propan-2-yltetracyclo[11.8.0.02,10.014,19]henicos-7-ene-6,9,17-trione.

Molecular Properties

Compound Name(1R,2R,5S,7Z,10S,13R,14R,19R)-1,2,5,14,18,18-hexamethyl-8-propan-2-yltetracyclo[11.8.0.02,10.014,19]henicos-7-ene-6,9,17-trione
PubChem CID71567452
Molecular FormulaC30H46O3
Molecular Weight454.70 g/mol
Exact Mass454.34
IUPAC Name(1R,2R,5S,7Z,10S,13R,14R,19R)-1,2,5,14,18,18-hexamethyl-8-propan-2-yltetracyclo[11.8.0.02,10.014,19]henicos-7-ene-6,9,17-trione
SMILESCC(C)/C1=C/C(=O)[C@@H](C)CC[C@]2(C)[C@H](CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]32C)C1=O
InChIInChI=1S/C30H46O3/c1-18(2)20-17-22(31)19(3)11-15-29(7)21(26(20)33)9-10-24-28(6)14-13-25(32)27(4,5)23(28)12-16-30(24,29)8/h17-19,21,23-24H,9-16H2,1-8H3/b20-17-/t19-,21+,23-,24+,28-,29+,30+/m0/s1
InChIKeyRHSUFOOXFMIGFU-AAULKFAKSA-N
XLogP6.98
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,2R,5S,7Z,10S,13R,14R,19R)-1,2,5,14,18,18-hexamethyl-8-propan-2-yltetracyclo[11.8.0.02,10.014,19]henicos-7-ene-6,9,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,7Z,10S,13R,14R,19R)-1,2,5,14,18,18-hexamethyl-8-propan-2-yltetracyclo[11.8.0.02,10.014,19]henicos-7-ene-6,9,17-trione?
The IUPAC name of (1R,2R,5S,7Z,10S,13R,14R,19R)-1,2,5,14,18,18-hexamethyl-8-propan-2-yltetracyclo[11.8.0.02,10.014,19]henicos-7-ene-6,9,17-trione (CID 71567452) is (1R,2R,5S,7Z,10S,13R,14R,19R)-1,2,5,14,18,18-hexamethyl-8-propan-2-yltetracyclo[11.8.0.02,10.014,19]henicos-7-ene-6,9,17-trione.
What is the SMILES notation for (1R,2R,5S,7Z,10S,13R,14R,19R)-1,2,5,14,18,18-hexamethyl-8-propan-2-yltetracyclo[11.8.0.02,10.014,19]henicos-7-ene-6,9,17-trione?
The canonical SMILES for (1R,2R,5S,7Z,10S,13R,14R,19R)-1,2,5,14,18,18-hexamethyl-8-propan-2-yltetracyclo[11.8.0.02,10.014,19]henicos-7-ene-6,9,17-trione is CC(C)/C1=C/C(=O)[C@@H](C)CC[C@]2(C)[C@H](CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]32C)C1=O.
What is the InChIKey of (1R,2R,5S,7Z,10S,13R,14R,19R)-1,2,5,14,18,18-hexamethyl-8-propan-2-yltetracyclo[11.8.0.02,10.014,19]henicos-7-ene-6,9,17-trione?
The InChIKey is RHSUFOOXFMIGFU-AAULKFAKSA-N. The full InChI is InChI=1S/C30H46O3/c1-18(2)20-17-22(31)19(3)11-15-29(7)21(26(20)33)9-10-24-28(6)14-13-25(32)27(4,5)23(28)12-16-30(24,29)8/h17-19,21,23-24H,9-16H2,1-8H3/b20-17-/t19-,21+,23-,24+,28-,29+,30+/m0/s1.
What are the key properties of (1R,2R,5S,7Z,10S,13R,14R,19R)-1,2,5,14,18,18-hexamethyl-8-propan-2-yltetracyclo[11.8.0.02,10.014,19]henicos-7-ene-6,9,17-trione?
(1R,2R,5S,7Z,10S,13R,14R,19R)-1,2,5,14,18,18-hexamethyl-8-propan-2-yltetracyclo[11.8.0.02,10.014,19]henicos-7-ene-6,9,17-trione has a molecular weight of 454.70 g/mol, XLogP of 6.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,7Z,10S,13R,14R,19R)-1,2,5,14,18,18-hexamethyl-8-propan-2-yltetracyclo[11.8.0.02,10.014,19]henicos-7-ene-6,9,17-trione is sourced from PubChem (CID 71567452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).