(1R,2S,5R,7S,10R,14R,15R,18S,19R)-19-(hydroxymethyl)-1,2,5,8,8,15,19-heptamethyl-6-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-11-ene-7,18-diol

About (1R,2S,5R,7S,10R,14R,15R,18S,19R)-19-(hydroxymethyl)-1,2,5,8,8,15,19-heptamethyl-6-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-11-ene-7,18-diol

(1R,2S,5R,7S,10R,14R,15R,18S,19R)-19-(hydroxymethyl)-1,2,5,8,8,15,19-heptamethyl-6-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-11-ene-7,18-diol (PubChem CID 21136259) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is (1R,2S,5R,7S,10R,14R,15R,18S,19R)-19-(hydroxymethyl)-1,2,5,8,8,15,19-heptamethyl-6-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-11-ene-7,18-diol.

Molecular Properties

Compound Name	(1R,2S,5R,7S,10R,14R,15R,18S,19R)-19-(hydroxymethyl)-1,2,5,8,8,15,19-heptamethyl-6-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-11-ene-7,18-diol
PubChem CID	21136259
Molecular Formula	C29H48O4
Molecular Weight	460.70 g/mol
Exact Mass	460.36
IUPAC Name	(1R,2S,5R,7S,10R,14R,15R,18S,19R)-19-(hydroxymethyl)-1,2,5,8,8,15,19-heptamethyl-6-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-11-ene-7,18-diol
SMILES	CC1(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)O[C@@H]1O
InChI	InChI=1S/C29H48O4/c1-24(2)16-19-18-8-9-21-25(3)12-11-22(31)26(4,17-30)20(25)10-13-28(21,6)27(18,5)14-15-29(19,7)33-23(24)32/h8,19-23,30-32H,9-17H2,1-7H3/t19-,20?,21-,22+,23+,25+,26+,27-,28-,29-/m1/s1
InChIKey	HAHOHALHWUCLRH-XCVZTYBLSA-N
XLogP	5.45
TPSA	69.92 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	1
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.70
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,7S,10R,14R,15R,18S,19R)-19-(hydroxymethyl)-1,2,5,8,8,15,19-heptamethyl-6-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-11-ene-7,18-diol?

The IUPAC name of (1R,2S,5R,7S,10R,14R,15R,18S,19R)-19-(hydroxymethyl)-1,2,5,8,8,15,19-heptamethyl-6-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-11-ene-7,18-diol (CID 21136259) is (1R,2S,5R,7S,10R,14R,15R,18S,19R)-19-(hydroxymethyl)-1,2,5,8,8,15,19-heptamethyl-6-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-11-ene-7,18-diol.

What is the SMILES notation for (1R,2S,5R,7S,10R,14R,15R,18S,19R)-19-(hydroxymethyl)-1,2,5,8,8,15,19-heptamethyl-6-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-11-ene-7,18-diol?

The canonical SMILES for (1R,2S,5R,7S,10R,14R,15R,18S,19R)-19-(hydroxymethyl)-1,2,5,8,8,15,19-heptamethyl-6-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-11-ene-7,18-diol is CC1(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)O[C@@H]1O.

What is the InChIKey of (1R,2S,5R,7S,10R,14R,15R,18S,19R)-19-(hydroxymethyl)-1,2,5,8,8,15,19-heptamethyl-6-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-11-ene-7,18-diol?

The InChIKey is HAHOHALHWUCLRH-XCVZTYBLSA-N. The full InChI is InChI=1S/C29H48O4/c1-24(2)16-19-18-8-9-21-25(3)12-11-22(31)26(4,17-30)20(25)10-13-28(21,6)27(18,5)14-15-29(19,7)33-23(24)32/h8,19-23,30-32H,9-17H2,1-7H3/t19-,20?,21-,22+,23+,25+,26+,27-,28-,29-/m1/s1.

What are the key properties of (1R,2S,5R,7S,10R,14R,15R,18S,19R)-19-(hydroxymethyl)-1,2,5,8,8,15,19-heptamethyl-6-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-11-ene-7,18-diol?

(1R,2S,5R,7S,10R,14R,15R,18S,19R)-19-(hydroxymethyl)-1,2,5,8,8,15,19-heptamethyl-6-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-11-ene-7,18-diol has a molecular weight of 460.70 g/mol, XLogP of 5.45, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5R,7S,10R,14R,15R,18S,19R)-19-(hydroxymethyl)-1,2,5,8,8,15,19-heptamethyl-6-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-11-ene-7,18-diol is sourced from PubChem (CID 21136259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).