[(1S,3R,6R,8S,9S,11S,12S,14R,15S,16R)-9,14-diacetyloxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

About [(1S,3R,6R,8S,9S,11S,12S,14R,15S,16R)-9,14-diacetyloxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

[(1S,3R,6R,8S,9S,11S,12S,14R,15S,16R)-9,14-diacetyloxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate (PubChem CID 124900637) has the molecular formula C36H56O8 and a molecular weight of 616.84 g/mol. Its IUPAC name is [(1S,3R,6R,8S,9S,11S,12S,14R,15S,16R)-9,14-diacetyloxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate.

Molecular Properties

Compound Name	[(1S,3R,6R,8S,9S,11S,12S,14R,15S,16R)-9,14-diacetyloxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
PubChem CID	124900637
Molecular Formula	C36H56O8
Molecular Weight	616.84 g/mol
Exact Mass	616.40
IUPAC Name	[(1S,3R,6R,8S,9S,11S,12S,14R,15S,16R)-9,14-diacetyloxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
SMILES	CC(=O)O[C@H]1C[C@@H]2[C@]3(CC[C@]4(C)[C@H]([C@]5(C)CC[C@H](C(C)(C)O)O5)[C@H](OC(C)=O)C[C@@]24C)C[C@@]32CC[C@@H](OC(C)=O)C(C)(C)[C@@H]12
InChI	InChI=1S/C36H56O8/c1-20(37)41-23-17-25-33(9)18-24(42-21(2)38)29(34(10)13-11-27(44-34)31(6,7)40)32(33,8)15-16-35(25)19-36(35)14-12-26(43-22(3)39)30(4,5)28(23)36/h23-29,40H,11-19H2,1-10H3/t23-,24+,25-,26+,27+,28+,29+,32+,33-,34-,35-,36+/m0/s1
InChIKey	SDQDARIOPPWJQZ-PGTLATFHSA-N
XLogP	6.15
TPSA	108.36 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.84
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6R,8S,9S,11S,12S,14R,15S,16R)-9,14-diacetyloxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?

The IUPAC name of [(1S,3R,6R,8S,9S,11S,12S,14R,15S,16R)-9,14-diacetyloxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate (CID 124900637) is [(1S,3R,6R,8S,9S,11S,12S,14R,15S,16R)-9,14-diacetyloxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate.

What is the SMILES notation for [(1S,3R,6R,8S,9S,11S,12S,14R,15S,16R)-9,14-diacetyloxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?

The canonical SMILES for [(1S,3R,6R,8S,9S,11S,12S,14R,15S,16R)-9,14-diacetyloxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate is CC(=O)O[C@H]1C[C@@H]2[C@]3(CC[C@]4(C)[C@H]([C@]5(C)CC[C@H](C(C)(C)O)O5)[C@H](OC(C)=O)C[C@@]24C)C[C@@]32CC[C@@H](OC(C)=O)C(C)(C)[C@@H]12.

What is the InChIKey of [(1S,3R,6R,8S,9S,11S,12S,14R,15S,16R)-9,14-diacetyloxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?

The InChIKey is SDQDARIOPPWJQZ-PGTLATFHSA-N. The full InChI is InChI=1S/C36H56O8/c1-20(37)41-23-17-25-33(9)18-24(42-21(2)38)29(34(10)13-11-27(44-34)31(6,7)40)32(33,8)15-16-35(25)19-36(35)14-12-26(43-22(3)39)30(4,5)28(23)36/h23-29,40H,11-19H2,1-10H3/t23-,24+,25-,26+,27+,28+,29+,32+,33-,34-,35-,36+/m0/s1.

What are the key properties of [(1S,3R,6R,8S,9S,11S,12S,14R,15S,16R)-9,14-diacetyloxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?

[(1S,3R,6R,8S,9S,11S,12S,14R,15S,16R)-9,14-diacetyloxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate has a molecular weight of 616.84 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,6R,8S,9S,11S,12S,14R,15S,16R)-9,14-diacetyloxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate is sourced from PubChem (CID 124900637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).