(2R,17R,18R,21S,24S)-7-methoxy-2,13,13,17,18-pentamethyl-24-propan-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

C37H53NO3 — CID 11541353

IUPAC(2R,17R,18R,21S,24S)-7-methoxy-2,13,13,17,18-pentamethyl-24-propan-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
SMILESCOc1ccc2[nH]c3c(c2c1)C[C@@]1(C)C(CC[C@]2(C)C1CCC1C4C(C(C)C)CC[C@]4(C(=O)O)CC[C@]12C)C3(C)C
InChIInChI=1S/C37H53NO3/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/h9,11,19,21,23,26,28-30,38H,10,12-18,20H2,1-8H3,(H,39,40)/t23?,26?,28?,29?,30?,34-,35+,36+,37-/m0/s1
InChIKeyANPSWONQEUROIM-FJNJAAGISA-N
MW559.84 g/mol
LogP9.01
Rot. Bonds3

About (2R,17R,18R,21S,24S)-7-methoxy-2,13,13,17,18-pentamethyl-24-propan-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

(2R,17R,18R,21S,24S)-7-methoxy-2,13,13,17,18-pentamethyl-24-propan-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 11541353) has the molecular formula C37H53NO3 and a molecular weight of 559.84 g/mol. Its IUPAC name is (2R,17R,18R,21S,24S)-7-methoxy-2,13,13,17,18-pentamethyl-24-propan-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(2R,17R,18R,21S,24S)-7-methoxy-2,13,13,17,18-pentamethyl-24-propan-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 CID11541353
Molecular FormulaC37H53NO3
Molecular Weight559.84 g/mol
Exact Mass559.40
IUPAC Name(2R,17R,18R,21S,24S)-7-methoxy-2,13,13,17,18-pentamethyl-24-propan-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
SMILESCOc1ccc2[nH]c3c(c2c1)C[C@@]1(C)C(CC[C@]2(C)C1CCC1C4C(C(C)C)CC[C@]4(C(=O)O)CC[C@]12C)C3(C)C
InChIInChI=1S/C37H53NO3/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/h9,11,19,21,23,26,28-30,38H,10,12-18,20H2,1-8H3,(H,39,40)/t23?,26?,28?,29?,30?,34-,35+,36+,37-/m0/s1
InChIKeyANPSWONQEUROIM-FJNJAAGISA-N
XLogP9.01
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.84
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2R,17R,18R,21S,24S)-7-methoxy-2,13,13,17,18-pentamethyl-24-propan-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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R,17R,18R,21S,24S)-7-methoxy-2,13,13,17,18-pentamethyl-24-propan-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 (2R,17R,18R,21S,24S)-7-methoxy-2,13,13,17,18-pentamethyl-24-propan-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 11541353) is (2R,17R,18R,21S,24S)-7-methoxy-2,13,13,17,18-pentamethyl-24-propan-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 (2R,17R,18R,21S,24S)-7-methoxy-2,13,13,17,18-pentamethyl-24-propan-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 (2R,17R,18R,21S,24S)-7-methoxy-2,13,13,17,18-pentamethyl-24-propan-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 COc1ccc2[nH]c3c(c2c1)C[C@@]1(C)C(CC[C@]2(C)C1CCC1C4C(C(C)C)CC[C@]4(C(=O)O)CC[C@]12C)C3(C)C.
What is the InChIKey of (2R,17R,18R,21S,24S)-7-methoxy-2,13,13,17,18-pentamethyl-24-propan-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 ANPSWONQEUROIM-FJNJAAGISA-N. The full InChI is InChI=1S/C37H53NO3/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/h9,11,19,21,23,26,28-30,38H,10,12-18,20H2,1-8H3,(H,39,40)/t23?,26?,28?,29?,30?,34-,35+,36+,37-/m0/s1.
What are the key properties of (2R,17R,18R,21S,24S)-7-methoxy-2,13,13,17,18-pentamethyl-24-propan-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?
(2R,17R,18R,21S,24S)-7-methoxy-2,13,13,17,18-pentamethyl-24-propan-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 559.84 g/mol, XLogP of 9.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,17R,18R,21S,24S)-7-methoxy-2,13,13,17,18-pentamethyl-24-propan-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 11541353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).