2-[[(1R,2R,14R,17R,18R,21S,24R,25R,26R)-7-chloro-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-carbonyl]amino]acetic acid

C38H51ClN2O3 — CID 44579793

IUPAC2-[[(1R,2R,14R,17R,18R,21S,24R,25R,26R)-7-chloro-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-carbonyl]amino]acetic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)NCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccc(Cl)cc67)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C38H51ClN2O3/c1-21(2)23-12-15-38(33(44)40-20-30(42)43)17-16-36(6)26(31(23)38)9-11-29-35(5)19-25-24-18-22(39)8-10-27(24)41-32(25)34(3,4)28(35)13-14-37(29,36)7/h8,10,18,23,26,28-29,31,41H,1,9,11-17,19-20H2,2-7H3,(H,40,44)(H,42,43)/t23-,26+,28-,29+,31+,35-,36+,37+,38-/m0/s1
InChIKeyVRUOWORISXHYCM-MJDVJXEKSA-N
MW619.29 g/mol
LogP8.69
Rot. Bonds4

About 2-[[(1R,2R,14R,17R,18R,21S,24R,25R,26R)-7-chloro-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-carbonyl]amino]acetic acid

2-[[(1R,2R,14R,17R,18R,21S,24R,25R,26R)-7-chloro-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-carbonyl]amino]acetic acid (PubChem CID 44579793) has the molecular formula C38H51ClN2O3 and a molecular weight of 619.29 g/mol. Its IUPAC name is 2-[[(1R,2R,14R,17R,18R,21S,24R,25R,26R)-7-chloro-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-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(1R,2R,14R,17R,18R,21S,24R,25R,26R)-7-chloro-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-carbonyl]amino]acetic acid
PubChem CID44579793
Molecular FormulaC38H51ClN2O3
Molecular Weight619.29 g/mol
Exact Mass618.36
IUPAC Name2-[[(1R,2R,14R,17R,18R,21S,24R,25R,26R)-7-chloro-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-carbonyl]amino]acetic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)NCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccc(Cl)cc67)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C38H51ClN2O3/c1-21(2)23-12-15-38(33(44)40-20-30(42)43)17-16-36(6)26(31(23)38)9-11-29-35(5)19-25-24-18-22(39)8-10-27(24)41-32(25)34(3,4)28(35)13-14-37(29,36)7/h8,10,18,23,26,28-29,31,41H,1,9,11-17,19-20H2,2-7H3,(H,40,44)(H,42,43)/t23-,26+,28-,29+,31+,35-,36+,37+,38-/m0/s1
InChIKeyVRUOWORISXHYCM-MJDVJXEKSA-N
XLogP8.69
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.29
LogP ≤ 58.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[(1R,2R,14R,17R,18R,21S,24R,25R,26R)-7-chloro-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-carbonyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R,14R,17R,18R,21S,24R,25R,26R)-7-chloro-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-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(1R,2R,14R,17R,18R,21S,24R,25R,26R)-7-chloro-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-carbonyl]amino]acetic acid (CID 44579793) is 2-[[(1R,2R,14R,17R,18R,21S,24R,25R,26R)-7-chloro-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-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(1R,2R,14R,17R,18R,21S,24R,25R,26R)-7-chloro-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-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(1R,2R,14R,17R,18R,21S,24R,25R,26R)-7-chloro-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-carbonyl]amino]acetic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)NCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccc(Cl)cc67)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of 2-[[(1R,2R,14R,17R,18R,21S,24R,25R,26R)-7-chloro-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-carbonyl]amino]acetic acid?
The InChIKey is VRUOWORISXHYCM-MJDVJXEKSA-N. The full InChI is InChI=1S/C38H51ClN2O3/c1-21(2)23-12-15-38(33(44)40-20-30(42)43)17-16-36(6)26(31(23)38)9-11-29-35(5)19-25-24-18-22(39)8-10-27(24)41-32(25)34(3,4)28(35)13-14-37(29,36)7/h8,10,18,23,26,28-29,31,41H,1,9,11-17,19-20H2,2-7H3,(H,40,44)(H,42,43)/t23-,26+,28-,29+,31+,35-,36+,37+,38-/m0/s1.
What are the key properties of 2-[[(1R,2R,14R,17R,18R,21S,24R,25R,26R)-7-chloro-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-carbonyl]amino]acetic acid?
2-[[(1R,2R,14R,17R,18R,21S,24R,25R,26R)-7-chloro-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-carbonyl]amino]acetic acid has a molecular weight of 619.29 g/mol, XLogP of 8.69, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R,14R,17R,18R,21S,24R,25R,26R)-7-chloro-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-carbonyl]amino]acetic acid is sourced from PubChem (CID 44579793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).