(1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-(2-methylprop-2-enyl)-1,4-oxazepan-7-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

C30H45NO6 — CID 101196053

IUPAC(1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-(2-methylprop-2-enyl)-1,4-oxazepan-7-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESC=C(C)CN1C[C@@H](C)O[C@@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@@H]2C=C(C(C)C)[C@@]34C(=O)O)[C@@H](O)C1
InChIInChI=1S/C30H45NO6/c1-17(2)12-31-13-20(6)37-26(25(33)14-31)36-16-29-11-22-19(5)7-8-23(22)28(15-32)10-21(29)9-24(18(3)4)30(28,29)27(34)35/h9,15,18-23,25-26,33H,1,7-8,10-14,16H2,2-6H3,(H,34,35)/t19-,20-,21+,22-,23-,25+,26-,28+,29+,30+/m1/s1
InChIKeyZLMUKVABHOOCOZ-VZUWYNSTSA-N
MW515.69 g/mol
LogP3.91
Rot. Bonds8

About (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-(2-methylprop-2-enyl)-1,4-oxazepan-7-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

(1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-(2-methylprop-2-enyl)-1,4-oxazepan-7-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (PubChem CID 101196053) has the molecular formula C30H45NO6 and a molecular weight of 515.69 g/mol. Its IUPAC name is (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-(2-methylprop-2-enyl)-1,4-oxazepan-7-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-(2-methylprop-2-enyl)-1,4-oxazepan-7-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
PubChem CID101196053
Molecular FormulaC30H45NO6
Molecular Weight515.69 g/mol
Exact Mass515.32
IUPAC Name(1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-(2-methylprop-2-enyl)-1,4-oxazepan-7-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESC=C(C)CN1C[C@@H](C)O[C@@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@@H]2C=C(C(C)C)[C@@]34C(=O)O)[C@@H](O)C1
InChIInChI=1S/C30H45NO6/c1-17(2)12-31-13-20(6)37-26(25(33)14-31)36-16-29-11-22-19(5)7-8-23(22)28(15-32)10-21(29)9-24(18(3)4)30(28,29)27(34)35/h9,15,18-23,25-26,33H,1,7-8,10-14,16H2,2-6H3,(H,34,35)/t19-,20-,21+,22-,23-,25+,26-,28+,29+,30+/m1/s1
InChIKeyZLMUKVABHOOCOZ-VZUWYNSTSA-N
XLogP3.91
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.69
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-(2-methylprop-2-enyl)-1,4-oxazepan-7-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-(2-methylprop-2-enyl)-1,4-oxazepan-7-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The IUPAC name of (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-(2-methylprop-2-enyl)-1,4-oxazepan-7-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (CID 101196053) is (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-(2-methylprop-2-enyl)-1,4-oxazepan-7-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.
What is the SMILES notation for (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-(2-methylprop-2-enyl)-1,4-oxazepan-7-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The canonical SMILES for (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-(2-methylprop-2-enyl)-1,4-oxazepan-7-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is C=C(C)CN1C[C@@H](C)O[C@@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@@H]2C=C(C(C)C)[C@@]34C(=O)O)[C@@H](O)C1.
What is the InChIKey of (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-(2-methylprop-2-enyl)-1,4-oxazepan-7-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The InChIKey is ZLMUKVABHOOCOZ-VZUWYNSTSA-N. The full InChI is InChI=1S/C30H45NO6/c1-17(2)12-31-13-20(6)37-26(25(33)14-31)36-16-29-11-22-19(5)7-8-23(22)28(15-32)10-21(29)9-24(18(3)4)30(28,29)27(34)35/h9,15,18-23,25-26,33H,1,7-8,10-14,16H2,2-6H3,(H,34,35)/t19-,20-,21+,22-,23-,25+,26-,28+,29+,30+/m1/s1.
What are the key properties of (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-(2-methylprop-2-enyl)-1,4-oxazepan-7-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
(1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-(2-methylprop-2-enyl)-1,4-oxazepan-7-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid has a molecular weight of 515.69 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-(2-methylprop-2-enyl)-1,4-oxazepan-7-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is sourced from PubChem (CID 101196053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).