(3R,4R,7S,13S,16R,17R)-3,4,10,10,17,21,21-heptamethyl-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-11-ene-7-carboxylic acid

About (3R,4R,7S,13S,16R,17R)-3,4,10,10,17,21,21-heptamethyl-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-11-ene-7-carboxylic acid

(3R,4R,7S,13S,16R,17R)-3,4,10,10,17,21,21-heptamethyl-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-11-ene-7-carboxylic acid (PubChem CID 67668802) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is (3R,4R,7S,13S,16R,17R)-3,4,10,10,17,21,21-heptamethyl-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-11-ene-7-carboxylic acid.

Molecular Properties

Compound Name	(3R,4R,7S,13S,16R,17R)-3,4,10,10,17,21,21-heptamethyl-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-11-ene-7-carboxylic acid
PubChem CID	67668802
Molecular Formula	C30H46O3
Molecular Weight	454.70 g/mol
Exact Mass	454.34
IUPAC Name	(3R,4R,7S,13S,16R,17R)-3,4,10,10,17,21,21-heptamethyl-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-11-ene-7-carboxylic acid
SMILES	CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CCC6OC(C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC1)C5C6(C)C
InChI	InChI=1S/C30H46O3/c1-25(2)12-14-30(24(31)32)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22-26(3,4)23(27)20(33-22)17-29(21,28)7/h16,18,20-23H,8-15,17H2,1-7H3,(H,31,32)/t18-,20?,21-,22?,23?,27-,28-,29-,30+/m1/s1
InChIKey	RRROTBRWMYOXKF-KKCCRXKZSA-N
XLogP	7.25
TPSA	46.53 Å²
H-Bond Donors	1
H-Bond Acceptors	2
Rotatable Bonds	1
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.70
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R,4R,7S,13S,16R,17R)-3,4,10,10,17,21,21-heptamethyl-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-11-ene-7-carboxylic acid?

The IUPAC name of (3R,4R,7S,13S,16R,17R)-3,4,10,10,17,21,21-heptamethyl-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-11-ene-7-carboxylic acid (CID 67668802) is (3R,4R,7S,13S,16R,17R)-3,4,10,10,17,21,21-heptamethyl-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-11-ene-7-carboxylic acid.

What is the SMILES notation for (3R,4R,7S,13S,16R,17R)-3,4,10,10,17,21,21-heptamethyl-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-11-ene-7-carboxylic acid?

The canonical SMILES for (3R,4R,7S,13S,16R,17R)-3,4,10,10,17,21,21-heptamethyl-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-11-ene-7-carboxylic acid is CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CCC6OC(C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC1)C5C6(C)C.

What is the InChIKey of (3R,4R,7S,13S,16R,17R)-3,4,10,10,17,21,21-heptamethyl-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-11-ene-7-carboxylic acid?

The InChIKey is RRROTBRWMYOXKF-KKCCRXKZSA-N. The full InChI is InChI=1S/C30H46O3/c1-25(2)12-14-30(24(31)32)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22-26(3,4)23(27)20(33-22)17-29(21,28)7/h16,18,20-23H,8-15,17H2,1-7H3,(H,31,32)/t18-,20?,21-,22?,23?,27-,28-,29-,30+/m1/s1.

What are the key properties of (3R,4R,7S,13S,16R,17R)-3,4,10,10,17,21,21-heptamethyl-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-11-ene-7-carboxylic acid?

(3R,4R,7S,13S,16R,17R)-3,4,10,10,17,21,21-heptamethyl-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-11-ene-7-carboxylic acid has a molecular weight of 454.70 g/mol, XLogP of 7.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,7S,13S,16R,17R)-3,4,10,10,17,21,21-heptamethyl-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-11-ene-7-carboxylic acid is sourced from PubChem (CID 67668802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).