(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbonitrile

C35H55NO10 — CID 129189766

About (1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbonitrile

(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbonitrile (PubChem CID 129189766) has the molecular formula C35H55NO10 and a molecular weight of 649.82 g/mol. Its IUPAC name is (1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbonitrile.

Molecular Properties

• Compound Name: (1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbonitrile
• PubChem CID: 129189766
• Molecular Formula: C35H55NO10
• Molecular Weight: 649.82 g/mol
• Exact Mass: 649.38
• IUPAC Name: (1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbonitrile
• SMILES: COCOC1C[C@]2(C)[C@@H](C#N)CC[C@]2(O)C2CC[C@]3(O)C[C@@H](O[C@@H]4O[C@@H](C)[C@H](C)[C@H]5OC(C)(C)O[C@@H]45)C[C@H]4OC(C)(C)OC[C@]43C12
• InChI: InChI=1S/C35H55NO10/c1-19-20(2)42-29(28-27(19)45-31(5,6)46-28)43-22-13-25-34(17-41-30(3,4)44-25)26-23(10-11-33(34,37)14-22)35(38)12-9-21(16-36)32(35,7)15-24(26)40-18-39-8/h19-29,37-38H,9-15,17-18H2,1-8H3/t19-,20-,21+,22-,23?,24?,25+,26?,27+,28+,29-,32+,33-,34+,35-/m0/s1
• InChIKey: VUHPDKZEUSPOEU-ZLDTWHKCSA-N
• XLogP: 4.03
• TPSA: 138.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.82
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbonitrile?

The IUPAC name of (1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbonitrile (CID 129189766) is (1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbonitrile.

What is the SMILES notation for (1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbonitrile?

The canonical SMILES for (1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbonitrile is COCOC1C[C@]2(C)[C@@H](C#N)CC[C@]2(O)C2CC[C@]3(O)C[C@@H](O[C@@H]4O[C@@H](C)[C@H](C)[C@H]5OC(C)(C)O[C@@H]45)C[C@H]4OC(C)(C)OC[C@]43C12.

What is the InChIKey of (1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbonitrile?

The InChIKey is VUHPDKZEUSPOEU-ZLDTWHKCSA-N. The full InChI is InChI=1S/C35H55NO10/c1-19-20(2)42-29(28-27(19)45-31(5,6)46-28)43-22-13-25-34(17-41-30(3,4)44-25)26-23(10-11-33(34,37)14-22)35(38)12-9-21(16-36)32(35,7)15-24(26)40-18-39-8/h19-29,37-38H,9-15,17-18H2,1-8H3/t19-,20-,21+,22-,23?,24?,25+,26?,27+,28+,29-,32+,33-,34+,35-/m0/s1.

What are the key properties of (1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbonitrile?

(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbonitrile has a molecular weight of 649.82 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbonitrile is sourced from PubChem (CID 129189766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).