(1S,4S,5R,8R,9R,10S,13S,14R,17R,18R,19S,20R)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-ol

About (1S,4S,5R,8R,9R,10S,13S,14R,17R,18R,19S,20R)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-ol

(1S,4S,5R,8R,9R,10S,13S,14R,17R,18R,19S,20R)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-ol (PubChem CID 11995065) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is (1S,4S,5R,8R,9R,10S,13S,14R,17R,18R,19S,20R)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-ol.

Molecular Properties

Compound Name	(1S,4S,5R,8R,9R,10S,13S,14R,17R,18R,19S,20R)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-ol
PubChem CID	11995065
Molecular Formula	C30H48O3
Molecular Weight	456.71 g/mol
Exact Mass	456.36
IUPAC Name	(1S,4S,5R,8R,9R,10S,13S,14R,17R,18R,19S,20R)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-ol
SMILES	C[C@H]1[C@H](C)CC[C@@]23CC[C@@]4(C)[C@]5(C)CC[C@@H]6[C@](C)(CC[C@H](O)[C@@]6(C)CO)[C@H]5C=C[C@@]4(OC2)[C@H]13
InChI	InChI=1S/C30H48O3/c1-19-7-13-29-16-15-28(6)27(5)12-8-21-25(3,11-10-23(32)26(21,4)17-31)22(27)9-14-30(28,33-18-29)24(29)20(19)2/h9,14,19-24,31-32H,7-8,10-13,15-18H2,1-6H3/t19-,20+,21-,22-,23+,24-,25+,26+,27-,28+,29-,30-/m1/s1
InChIKey	YLRBQSHMAKWGAM-GTHKMNLCSA-N
XLogP	5.99
TPSA	49.69 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	1
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.71
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8R,9R,10S,13S,14R,17R,18R,19S,20R)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-ol?

The IUPAC name of (1S,4S,5R,8R,9R,10S,13S,14R,17R,18R,19S,20R)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-ol (CID 11995065) is (1S,4S,5R,8R,9R,10S,13S,14R,17R,18R,19S,20R)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-ol.

What is the SMILES notation for (1S,4S,5R,8R,9R,10S,13S,14R,17R,18R,19S,20R)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-ol?

The canonical SMILES for (1S,4S,5R,8R,9R,10S,13S,14R,17R,18R,19S,20R)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-ol is C[C@H]1[C@H](C)CC[C@@]23CC[C@@]4(C)[C@]5(C)CC[C@@H]6[C@](C)(CC[C@H](O)[C@@]6(C)CO)[C@H]5C=C[C@@]4(OC2)[C@H]13.

What is the InChIKey of (1S,4S,5R,8R,9R,10S,13S,14R,17R,18R,19S,20R)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-ol?

The InChIKey is YLRBQSHMAKWGAM-GTHKMNLCSA-N. The full InChI is InChI=1S/C30H48O3/c1-19-7-13-29-16-15-28(6)27(5)12-8-21-25(3,11-10-23(32)26(21,4)17-31)22(27)9-14-30(28,33-18-29)24(29)20(19)2/h9,14,19-24,31-32H,7-8,10-13,15-18H2,1-6H3/t19-,20+,21-,22-,23+,24-,25+,26+,27-,28+,29-,30-/m1/s1.

What are the key properties of (1S,4S,5R,8R,9R,10S,13S,14R,17R,18R,19S,20R)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-ol?

(1S,4S,5R,8R,9R,10S,13S,14R,17R,18R,19S,20R)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-ol has a molecular weight of 456.71 g/mol, XLogP of 5.99, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,5R,8R,9R,10S,13S,14R,17R,18R,19S,20R)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-ol is sourced from PubChem (CID 11995065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).