methyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-19-oxa-18,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate

C31H46N2O3 — CID 131879241

IUPACmethyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-19-oxa-18,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5nonc5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C31H46N2O3/c1-26(2)13-15-31(25(34)35-8)16-14-29(6)19(20(31)17-26)9-10-23-28(5)18-21-24(33-36-32-21)27(3,4)22(28)11-12-30(23,29)7/h9,20,22-23H,10-18H2,1-8H3/t20-,22-,23+,28-,29+,30+,31-/m0/s1
InChIKeyUGHCEWKYYWFBPB-CFZUYSGLSA-N
MW494.72 g/mol
LogP7.06
Rot. Bonds1

About methyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-19-oxa-18,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate

methyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-19-oxa-18,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate (PubChem CID 131879241) has the molecular formula C31H46N2O3 and a molecular weight of 494.72 g/mol. Its IUPAC name is methyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-19-oxa-18,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-19-oxa-18,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate
PubChem CID131879241
Molecular FormulaC31H46N2O3
Molecular Weight494.72 g/mol
Exact Mass494.35
IUPAC Namemethyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-19-oxa-18,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5nonc5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C31H46N2O3/c1-26(2)13-15-31(25(34)35-8)16-14-29(6)19(20(31)17-26)9-10-23-28(5)18-21-24(33-36-32-21)27(3,4)22(28)11-12-30(23,29)7/h9,20,22-23H,10-18H2,1-8H3/t20-,22-,23+,28-,29+,30+,31-/m0/s1
InChIKeyUGHCEWKYYWFBPB-CFZUYSGLSA-N
XLogP7.06
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-19-oxa-18,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate with MolForge

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Related Compounds

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methyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 22294582
methyl (4aS,6aS,6aR,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
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methyl (4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 71078945
dimethyl (3S,4S,4aS,6aR,6bS,8aS,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
CID 162975761
methyl (3aS,5aR,5bS,7aS,11aS,13aR,13bR)-5a,5b,10,10,13b-pentamethyl-3-oxo-2,3a,4,5,6,7,8,9,11,11a,13,13a-dodecahydro-1H-cyclopenta[a]chrysene-7a-carboxylate
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methyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 91266281
methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
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CID 57397350
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CID 10698548
methyl (4aS,6aS,6bR,10R,11R,12aR)-10,11-diacetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 24739979
dimethyl 2,3-diacetyloxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-19-oxa-18,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate?
The IUPAC name of methyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-19-oxa-18,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate (CID 131879241) is methyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-19-oxa-18,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate.
What is the SMILES notation for methyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-19-oxa-18,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate?
The canonical SMILES for methyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-19-oxa-18,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate is COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5nonc5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of methyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-19-oxa-18,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate?
The InChIKey is UGHCEWKYYWFBPB-CFZUYSGLSA-N. The full InChI is InChI=1S/C31H46N2O3/c1-26(2)13-15-31(25(34)35-8)16-14-29(6)19(20(31)17-26)9-10-23-28(5)18-21-24(33-36-32-21)27(3,4)22(28)11-12-30(23,29)7/h9,20,22-23H,10-18H2,1-8H3/t20-,22-,23+,28-,29+,30+,31-/m0/s1.
What are the key properties of methyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-19-oxa-18,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate?
methyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-19-oxa-18,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate has a molecular weight of 494.72 g/mol, XLogP of 7.06, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-19-oxa-18,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate is sourced from PubChem (CID 131879241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).