(2R,3S,6R)-2-(hydroxymethyl)-7-[[(1R,2S,5R,8R,9S,14R,15R,19S,21R)-1,2,5,8,9,15,20,20-octamethyl-19-pentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-enyl]oxy]oxepane-3,6-diol

About (2R,3S,6R)-2-(hydroxymethyl)-7-[[(1R,2S,5R,8R,9S,14R,15R,19S,21R)-1,2,5,8,9,15,20,20-octamethyl-19-pentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-enyl]oxy]oxepane-3,6-diol

(2R,3S,6R)-2-(hydroxymethyl)-7-[[(1R,2S,5R,8R,9S,14R,15R,19S,21R)-1,2,5,8,9,15,20,20-octamethyl-19-pentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-enyl]oxy]oxepane-3,6-diol (PubChem CID 144746224) has the molecular formula C38H64O5 and a molecular weight of 600.93 g/mol. Its IUPAC name is (2R,3S,6R)-2-(hydroxymethyl)-7-[[(1R,2S,5R,8R,9S,14R,15R,19S,21R)-1,2,5,8,9,15,20,20-octamethyl-19-pentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-enyl]oxy]oxepane-3,6-diol.

Molecular Properties

Compound Name	(2R,3S,6R)-2-(hydroxymethyl)-7-[[(1R,2S,5R,8R,9S,14R,15R,19S,21R)-1,2,5,8,9,15,20,20-octamethyl-19-pentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-enyl]oxy]oxepane-3,6-diol
PubChem CID	144746224
Molecular Formula	C38H64O5
Molecular Weight	600.93 g/mol
Exact Mass	600.48
IUPAC Name	(2R,3S,6R)-2-(hydroxymethyl)-7-[[(1R,2S,5R,8R,9S,14R,15R,19S,21R)-1,2,5,8,9,15,20,20-octamethyl-19-pentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-enyl]oxy]oxepane-3,6-diol
SMILES	C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC[C@H](OC6O[C@H](CO)[C@@H](O)CC[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)C2[C@H]1C
InChI	InChI=1S/C38H64O5/c1-23-15-18-35(5)20-21-37(7)25(32(35)24(23)2)11-14-30-36(6)17-9-10-31(34(3,4)29(36)16-19-38(30,37)8)43-33-27(41)13-12-26(40)28(22-39)42-33/h11,23-24,26-33,39-41H,9-10,12-22H2,1-8H3/t23-,24+,26+,27-,28-,29+,30-,31+,32?,33?,35-,36+,37-,38-/m1/s1
InChIKey	OOYLKUVIBXJDHY-SVEXNHHBSA-N
XLogP	7.66
TPSA	79.15 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.93
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6R)-2-(hydroxymethyl)-7-[[(1R,2S,5R,8R,9S,14R,15R,19S,21R)-1,2,5,8,9,15,20,20-octamethyl-19-pentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-enyl]oxy]oxepane-3,6-diol?

The IUPAC name of (2R,3S,6R)-2-(hydroxymethyl)-7-[[(1R,2S,5R,8R,9S,14R,15R,19S,21R)-1,2,5,8,9,15,20,20-octamethyl-19-pentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-enyl]oxy]oxepane-3,6-diol (CID 144746224) is (2R,3S,6R)-2-(hydroxymethyl)-7-[[(1R,2S,5R,8R,9S,14R,15R,19S,21R)-1,2,5,8,9,15,20,20-octamethyl-19-pentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-enyl]oxy]oxepane-3,6-diol.

What is the SMILES notation for (2R,3S,6R)-2-(hydroxymethyl)-7-[[(1R,2S,5R,8R,9S,14R,15R,19S,21R)-1,2,5,8,9,15,20,20-octamethyl-19-pentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-enyl]oxy]oxepane-3,6-diol?

The canonical SMILES for (2R,3S,6R)-2-(hydroxymethyl)-7-[[(1R,2S,5R,8R,9S,14R,15R,19S,21R)-1,2,5,8,9,15,20,20-octamethyl-19-pentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-enyl]oxy]oxepane-3,6-diol is C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC[C@H](OC6O[C@H](CO)[C@@H](O)CC[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)C2[C@H]1C.

What is the InChIKey of (2R,3S,6R)-2-(hydroxymethyl)-7-[[(1R,2S,5R,8R,9S,14R,15R,19S,21R)-1,2,5,8,9,15,20,20-octamethyl-19-pentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-enyl]oxy]oxepane-3,6-diol?

The InChIKey is OOYLKUVIBXJDHY-SVEXNHHBSA-N. The full InChI is InChI=1S/C38H64O5/c1-23-15-18-35(5)20-21-37(7)25(32(35)24(23)2)11-14-30-36(6)17-9-10-31(34(3,4)29(36)16-19-38(30,37)8)43-33-27(41)13-12-26(40)28(22-39)42-33/h11,23-24,26-33,39-41H,9-10,12-22H2,1-8H3/t23-,24+,26+,27-,28-,29+,30-,31+,32?,33?,35-,36+,37-,38-/m1/s1.

What are the key properties of (2R,3S,6R)-2-(hydroxymethyl)-7-[[(1R,2S,5R,8R,9S,14R,15R,19S,21R)-1,2,5,8,9,15,20,20-octamethyl-19-pentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-enyl]oxy]oxepane-3,6-diol?

(2R,3S,6R)-2-(hydroxymethyl)-7-[[(1R,2S,5R,8R,9S,14R,15R,19S,21R)-1,2,5,8,9,15,20,20-octamethyl-19-pentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-enyl]oxy]oxepane-3,6-diol has a molecular weight of 600.93 g/mol, XLogP of 7.66, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,6R)-2-(hydroxymethyl)-7-[[(1R,2S,5R,8R,9S,14R,15R,19S,21R)-1,2,5,8,9,15,20,20-octamethyl-19-pentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-enyl]oxy]oxepane-3,6-diol is sourced from PubChem (CID 144746224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).