1-[(1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-6-yl]ethane-1,2-diol

C30H52O11 — CID 72721161

IUPAC1-[(1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-6-yl]ethane-1,2-diol
SMILESCOCOC1C[C@]2(C)[C@@H](C(O)CO)CC[C@]2(OCOC)C2CC[C@]3(O)C[C@@H](OCOC)C[C@H]4OC(C)(C)OC[C@]43C12
InChIInChI=1S/C30H52O11/c1-26(2)39-15-29-24(41-26)11-19(37-16-34-4)12-28(29,33)9-7-21-25(29)23(38-17-35-5)13-27(3)20(22(32)14-31)8-10-30(21,27)40-18-36-6/h19-25,31-33H,7-18H2,1-6H3/t19-,20+,21?,22?,23?,24+,25?,27+,28-,29+,30-/m0/s1
InChIKeyNSIGLFHCYUMARH-LWDBTMQGSA-N
MW588.74 g/mol
LogP2.19
Rot. Bonds11

About 1-[(1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-6-yl]ethane-1,2-diol

1-[(1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-6-yl]ethane-1,2-diol (PubChem CID 72721161) has the molecular formula C30H52O11 and a molecular weight of 588.74 g/mol. Its IUPAC name is 1-[(1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-6-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[(1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-6-yl]ethane-1,2-diol
PubChem CID72721161
Molecular FormulaC30H52O11
Molecular Weight588.74 g/mol
Exact Mass588.35
IUPAC Name1-[(1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-6-yl]ethane-1,2-diol
SMILESCOCOC1C[C@]2(C)[C@@H](C(O)CO)CC[C@]2(OCOC)C2CC[C@]3(O)C[C@@H](OCOC)C[C@H]4OC(C)(C)OC[C@]43C12
InChIInChI=1S/C30H52O11/c1-26(2)39-15-29-24(41-26)11-19(37-16-34-4)12-28(29,33)9-7-21-25(29)23(38-17-35-5)13-27(3)20(22(32)14-31)8-10-30(21,27)40-18-36-6/h19-25,31-33H,7-18H2,1-6H3/t19-,20+,21?,22?,23?,24+,25?,27+,28-,29+,30-/m0/s1
InChIKeyNSIGLFHCYUMARH-LWDBTMQGSA-N
XLogP2.19
TPSA134.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.74
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[(1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-6-yl]ethane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-6-yl]ethane-1,2-diol?
The IUPAC name of 1-[(1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-6-yl]ethane-1,2-diol (CID 72721161) is 1-[(1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-6-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[(1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-6-yl]ethane-1,2-diol?
The canonical SMILES for 1-[(1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-6-yl]ethane-1,2-diol is COCOC1C[C@]2(C)[C@@H](C(O)CO)CC[C@]2(OCOC)C2CC[C@]3(O)C[C@@H](OCOC)C[C@H]4OC(C)(C)OC[C@]43C12.
What is the InChIKey of 1-[(1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-6-yl]ethane-1,2-diol?
The InChIKey is NSIGLFHCYUMARH-LWDBTMQGSA-N. The full InChI is InChI=1S/C30H52O11/c1-26(2)39-15-29-24(41-26)11-19(37-16-34-4)12-28(29,33)9-7-21-25(29)23(38-17-35-5)13-27(3)20(22(32)14-31)8-10-30(21,27)40-18-36-6/h19-25,31-33H,7-18H2,1-6H3/t19-,20+,21?,22?,23?,24+,25?,27+,28-,29+,30-/m0/s1.
What are the key properties of 1-[(1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-6-yl]ethane-1,2-diol?
1-[(1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-6-yl]ethane-1,2-diol has a molecular weight of 588.74 g/mol, XLogP of 2.19, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R,5R,6S,9S,13S,15S,17R)-13-hydroxy-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-6-yl]ethane-1,2-diol is sourced from PubChem (CID 72721161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).