(1R,2R,11R,14R,15S,18S,21R,22S,23S)-7-chloro-2,6,10,10,14,15,21,22-octamethyl-18-phenylmethoxycarbonyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,8,24-triene-6-carboxylic acid

About (1R,2R,11R,14R,15S,18S,21R,22S,23S)-7-chloro-2,6,10,10,14,15,21,22-octamethyl-18-phenylmethoxycarbonyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,8,24-triene-6-carboxylic acid

(1R,2R,11R,14R,15S,18S,21R,22S,23S)-7-chloro-2,6,10,10,14,15,21,22-octamethyl-18-phenylmethoxycarbonyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,8,24-triene-6-carboxylic acid (PubChem CID 129072397) has the molecular formula C42H56ClNO4 and a molecular weight of 674.37 g/mol. Its IUPAC name is (1R,2R,11R,14R,15S,18S,21R,22S,23S)-7-chloro-2,6,10,10,14,15,21,22-octamethyl-18-phenylmethoxycarbonyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,8,24-triene-6-carboxylic acid.

Molecular Properties

Compound Name	(1R,2R,11R,14R,15S,18S,21R,22S,23S)-7-chloro-2,6,10,10,14,15,21,22-octamethyl-18-phenylmethoxycarbonyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,8,24-triene-6-carboxylic acid
PubChem CID	129072397
Molecular Formula	C42H56ClNO4
Molecular Weight	674.37 g/mol
Exact Mass	673.39
IUPAC Name	(1R,2R,11R,14R,15S,18S,21R,22S,23S)-7-chloro-2,6,10,10,14,15,21,22-octamethyl-18-phenylmethoxycarbonyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,8,24-triene-6-carboxylic acid
SMILES	C[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC6=CC(C)(C(=O)O)C(Cl)N=C6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChI	InChI=1S/C42H56ClNO4/c1-25-16-19-42(36(47)48-24-27-12-10-9-11-13-27)21-20-40(7)29(32(42)26(25)2)14-15-31-38(5)22-28-23-39(6,35(45)46)34(43)44-33(28)37(3,4)30(38)17-18-41(31,40)8/h9-14,23,25-26,30-32,34H,15-22,24H2,1-8H3,(H,45,46)/t25-,26+,30+,31-,32+,34?,38+,39?,40-,41-,42+/m1/s1
InChIKey	VXPREPYJKWDYSM-MVFQIWBRSA-N
XLogP	10.03
TPSA	75.96 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.37
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,2R,11R,14R,15S,18S,21R,22S,23S)-7-chloro-2,6,10,10,14,15,21,22-octamethyl-18-phenylmethoxycarbonyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,8,24-triene-6-carboxylic acid?

The IUPAC name of (1R,2R,11R,14R,15S,18S,21R,22S,23S)-7-chloro-2,6,10,10,14,15,21,22-octamethyl-18-phenylmethoxycarbonyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,8,24-triene-6-carboxylic acid (CID 129072397) is (1R,2R,11R,14R,15S,18S,21R,22S,23S)-7-chloro-2,6,10,10,14,15,21,22-octamethyl-18-phenylmethoxycarbonyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,8,24-triene-6-carboxylic acid.

What is the SMILES notation for (1R,2R,11R,14R,15S,18S,21R,22S,23S)-7-chloro-2,6,10,10,14,15,21,22-octamethyl-18-phenylmethoxycarbonyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,8,24-triene-6-carboxylic acid?

The canonical SMILES for (1R,2R,11R,14R,15S,18S,21R,22S,23S)-7-chloro-2,6,10,10,14,15,21,22-octamethyl-18-phenylmethoxycarbonyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,8,24-triene-6-carboxylic acid is C[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC6=CC(C)(C(=O)O)C(Cl)N=C6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.

What is the InChIKey of (1R,2R,11R,14R,15S,18S,21R,22S,23S)-7-chloro-2,6,10,10,14,15,21,22-octamethyl-18-phenylmethoxycarbonyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,8,24-triene-6-carboxylic acid?

The InChIKey is VXPREPYJKWDYSM-MVFQIWBRSA-N. The full InChI is InChI=1S/C42H56ClNO4/c1-25-16-19-42(36(47)48-24-27-12-10-9-11-13-27)21-20-40(7)29(32(42)26(25)2)14-15-31-38(5)22-28-23-39(6,35(45)46)34(43)44-33(28)37(3,4)30(38)17-18-41(31,40)8/h9-14,23,25-26,30-32,34H,15-22,24H2,1-8H3,(H,45,46)/t25-,26+,30+,31-,32+,34?,38+,39?,40-,41-,42+/m1/s1.

What are the key properties of (1R,2R,11R,14R,15S,18S,21R,22S,23S)-7-chloro-2,6,10,10,14,15,21,22-octamethyl-18-phenylmethoxycarbonyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,8,24-triene-6-carboxylic acid?

(1R,2R,11R,14R,15S,18S,21R,22S,23S)-7-chloro-2,6,10,10,14,15,21,22-octamethyl-18-phenylmethoxycarbonyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,8,24-triene-6-carboxylic acid has a molecular weight of 674.37 g/mol, XLogP of 10.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,11R,14R,15S,18S,21R,22S,23S)-7-chloro-2,6,10,10,14,15,21,22-octamethyl-18-phenylmethoxycarbonyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,8,24-triene-6-carboxylic acid is sourced from PubChem (CID 129072397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).