(1R,2R,14R,17R,18R,21S,24R,25R,26R)-7-methoxy-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5(10),6,8-tetraene-21-carboxylic acid

C37H51NO3 — CID 44579790

IUPAC(1R,2R,14R,17R,18R,21S,24R,25R,26R)-7-methoxy-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5(10),6,8-tetraene-21-carboxylic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccc(OC)cc67)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C37H51NO3/c1-21(2)23-13-16-37(32(39)40)18-17-35(6)26(30(23)37)10-12-29-34(5)20-25-24-19-22(41-8)9-11-27(24)38-31(25)33(3,4)28(34)14-15-36(29,35)7/h9,11,19,23,26,28-30,38H,1,10,12-18,20H2,2-8H3,(H,39,40)/t23-,26+,28-,29+,30+,34-,35+,36+,37-/m0/s1
InChIKeyMDYVYDWLEMXXHA-CNYWEUNBSA-N
MW557.82 g/mol
LogP8.93
Rot. Bonds3

About (1R,2R,14R,17R,18R,21S,24R,25R,26R)-7-methoxy-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5(10),6,8-tetraene-21-carboxylic acid

(1R,2R,14R,17R,18R,21S,24R,25R,26R)-7-methoxy-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5(10),6,8-tetraene-21-carboxylic acid (PubChem CID 44579790) has the molecular formula C37H51NO3 and a molecular weight of 557.82 g/mol. Its IUPAC name is (1R,2R,14R,17R,18R,21S,24R,25R,26R)-7-methoxy-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5(10),6,8-tetraene-21-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,14R,17R,18R,21S,24R,25R,26R)-7-methoxy-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5(10),6,8-tetraene-21-carboxylic acid
PubChem CID44579790
Molecular FormulaC37H51NO3
Molecular Weight557.82 g/mol
Exact Mass557.39
IUPAC Name(1R,2R,14R,17R,18R,21S,24R,25R,26R)-7-methoxy-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5(10),6,8-tetraene-21-carboxylic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccc(OC)cc67)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C37H51NO3/c1-21(2)23-13-16-37(32(39)40)18-17-35(6)26(30(23)37)10-12-29-34(5)20-25-24-19-22(41-8)9-11-27(24)38-31(25)33(3,4)28(34)14-15-36(29,35)7/h9,11,19,23,26,28-30,38H,1,10,12-18,20H2,2-8H3,(H,39,40)/t23-,26+,28-,29+,30+,34-,35+,36+,37-/m0/s1
InChIKeyMDYVYDWLEMXXHA-CNYWEUNBSA-N
XLogP8.93
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.82
LogP ≤ 58.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,14R,17R,18R,21S,24R,25R,26R)-7-methoxy-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5(10),6,8-tetraene-21-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,14R,17R,18R,21S,24R,25R,26R)-7-methoxy-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5(10),6,8-tetraene-21-carboxylic acid?
The IUPAC name of (1R,2R,14R,17R,18R,21S,24R,25R,26R)-7-methoxy-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5(10),6,8-tetraene-21-carboxylic acid (CID 44579790) is (1R,2R,14R,17R,18R,21S,24R,25R,26R)-7-methoxy-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5(10),6,8-tetraene-21-carboxylic acid.
What is the SMILES notation for (1R,2R,14R,17R,18R,21S,24R,25R,26R)-7-methoxy-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5(10),6,8-tetraene-21-carboxylic acid?
The canonical SMILES for (1R,2R,14R,17R,18R,21S,24R,25R,26R)-7-methoxy-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5(10),6,8-tetraene-21-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccc(OC)cc67)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of (1R,2R,14R,17R,18R,21S,24R,25R,26R)-7-methoxy-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5(10),6,8-tetraene-21-carboxylic acid?
The InChIKey is MDYVYDWLEMXXHA-CNYWEUNBSA-N. The full InChI is InChI=1S/C37H51NO3/c1-21(2)23-13-16-37(32(39)40)18-17-35(6)26(30(23)37)10-12-29-34(5)20-25-24-19-22(41-8)9-11-27(24)38-31(25)33(3,4)28(34)14-15-36(29,35)7/h9,11,19,23,26,28-30,38H,1,10,12-18,20H2,2-8H3,(H,39,40)/t23-,26+,28-,29+,30+,34-,35+,36+,37-/m0/s1.
What are the key properties of (1R,2R,14R,17R,18R,21S,24R,25R,26R)-7-methoxy-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5(10),6,8-tetraene-21-carboxylic acid?
(1R,2R,14R,17R,18R,21S,24R,25R,26R)-7-methoxy-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5(10),6,8-tetraene-21-carboxylic acid has a molecular weight of 557.82 g/mol, XLogP of 8.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,14R,17R,18R,21S,24R,25R,26R)-7-methoxy-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5(10),6,8-tetraene-21-carboxylic acid is sourced from PubChem (CID 44579790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).