(1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-prop-2-ynyl-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

C29H41NO6 — CID 101196051

IUPAC(1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-prop-2-ynyl-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#CCN1C[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/C29H41NO6/c1-6-9-30-13-19(5)36-25(24(32)14-30)35-16-28-12-21-18(4)7-8-22(21)27(15-31)11-20(28)10-23(17(2)3)29(27,28)26(33)34/h1,10,15,17-22,24-25,32H,7-9,11-14,16H2,2-5H3,(H,33,34)/t18-,19-,20+,21-,22-,24+,25-,27+,28+,29+/m1/s1
InChIKeyBYUMNIMANSLWIU-BPVFWBCYSA-N
MW499.65 g/mol
LogP2.97
Rot. Bonds7

About (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-prop-2-ynyl-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-prop-2-ynyl-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 101196051) has the molecular formula C29H41NO6 and a molecular weight of 499.65 g/mol. Its IUPAC name is (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-prop-2-ynyl-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-prop-2-ynyl-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 CID101196051
Molecular FormulaC29H41NO6
Molecular Weight499.65 g/mol
Exact Mass499.29
IUPAC Name(1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-prop-2-ynyl-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#CCN1C[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/C29H41NO6/c1-6-9-30-13-19(5)36-25(24(32)14-30)35-16-28-12-21-18(4)7-8-22(21)27(15-31)11-20(28)10-23(17(2)3)29(27,28)26(33)34/h1,10,15,17-22,24-25,32H,7-9,11-14,16H2,2-5H3,(H,33,34)/t18-,19-,20+,21-,22-,24+,25-,27+,28+,29+/m1/s1
InChIKeyBYUMNIMANSLWIU-BPVFWBCYSA-N
XLogP2.97
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.65
LogP ≤ 52.97
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-prop-2-ynyl-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-prop-2-ynyl-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-prop-2-ynyl-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 101196051) is (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-prop-2-ynyl-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-prop-2-ynyl-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-prop-2-ynyl-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#CCN1C[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-prop-2-ynyl-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 BYUMNIMANSLWIU-BPVFWBCYSA-N. The full InChI is InChI=1S/C29H41NO6/c1-6-9-30-13-19(5)36-25(24(32)14-30)35-16-28-12-21-18(4)7-8-22(21)27(15-31)11-20(28)10-23(17(2)3)29(27,28)26(33)34/h1,10,15,17-22,24-25,32H,7-9,11-14,16H2,2-5H3,(H,33,34)/t18-,19-,20+,21-,22-,24+,25-,27+,28+,29+/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-prop-2-ynyl-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-prop-2-ynyl-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 499.65 g/mol, XLogP of 2.97, 7 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-prop-2-ynyl-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 101196051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).