benzyl (1R,2R,15R,18R,19S,22S,25R,26S,27S)-5-chloro-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylate

C44H54ClNO2 — CID 129072442

IUPACbenzyl (1R,2R,15R,18R,19S,22S,25R,26S,27S)-5-chloro-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylate
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c(nc7ccccc7c6Cl)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C44H54ClNO2/c1-27-19-22-44(39(47)48-26-29-13-9-8-10-14-29)24-23-42(6)32(36(44)28(27)2)17-18-35-41(5)25-31-37(45)30-15-11-12-16-33(30)46-38(31)40(3,4)34(41)20-21-43(35,42)7/h8-17,27-28,34-36H,18-26H2,1-7H3/t27-,28+,34+,35-,36+,41+,42-,43-,44+/m1/s1
InChIKeyFJCRDSFQUKHYDG-UKGLWCKESA-N
MW664.37 g/mol
LogP11.30
Rot. Bonds3

About benzyl (1R,2R,15R,18R,19S,22S,25R,26S,27S)-5-chloro-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylate

benzyl (1R,2R,15R,18R,19S,22S,25R,26S,27S)-5-chloro-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylate (PubChem CID 129072442) has the molecular formula C44H54ClNO2 and a molecular weight of 664.37 g/mol. Its IUPAC name is benzyl (1R,2R,15R,18R,19S,22S,25R,26S,27S)-5-chloro-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,2R,15R,18R,19S,22S,25R,26S,27S)-5-chloro-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylate
PubChem CID129072442
Molecular FormulaC44H54ClNO2
Molecular Weight664.37 g/mol
Exact Mass663.38
IUPAC Namebenzyl (1R,2R,15R,18R,19S,22S,25R,26S,27S)-5-chloro-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylate
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c(nc7ccccc7c6Cl)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C44H54ClNO2/c1-27-19-22-44(39(47)48-26-29-13-9-8-10-14-29)24-23-42(6)32(36(44)28(27)2)17-18-35-41(5)25-31-37(45)30-15-11-12-16-33(30)46-38(31)40(3,4)34(41)20-21-43(35,42)7/h8-17,27-28,34-36H,18-26H2,1-7H3/t27-,28+,34+,35-,36+,41+,42-,43-,44+/m1/s1
InChIKeyFJCRDSFQUKHYDG-UKGLWCKESA-N
XLogP11.30
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.37
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl (1R,2R,15R,18R,19S,22S,25R,26S,27S)-5-chloro-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylate with MolForge

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Related Compounds

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CID 174174749
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CID 174174655
benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10,11-dioxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
CID 91932274
benzyl (1R,2R,11R,14R,15S,18S,21R,22S,23S)-7-chloro-6-(hydroxyiminomethyl)-2,10,10,14,15,21,22-heptamethyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylate
CID 129072459
benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,7,10,10,14,15,21,22-octamethyl-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate
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(1R,2R,15R,18R,19S,22S,25R,26S,27S)-2,14,14,18,19,25,26-heptamethyl-5-phenoxy-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylic acid
CID 129072408
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CID 129072471
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(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
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benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,10,10,14,15,21,22-heptamethyl-7-morpholin-4-yl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylate
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Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2R,15R,18R,19S,22S,25R,26S,27S)-5-chloro-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylate?
The IUPAC name of benzyl (1R,2R,15R,18R,19S,22S,25R,26S,27S)-5-chloro-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylate (CID 129072442) is benzyl (1R,2R,15R,18R,19S,22S,25R,26S,27S)-5-chloro-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylate.
What is the SMILES notation for benzyl (1R,2R,15R,18R,19S,22S,25R,26S,27S)-5-chloro-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylate?
The canonical SMILES for benzyl (1R,2R,15R,18R,19S,22S,25R,26S,27S)-5-chloro-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylate 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)Cc6c(nc7ccccc7c6Cl)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.
What is the InChIKey of benzyl (1R,2R,15R,18R,19S,22S,25R,26S,27S)-5-chloro-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylate?
The InChIKey is FJCRDSFQUKHYDG-UKGLWCKESA-N. The full InChI is InChI=1S/C44H54ClNO2/c1-27-19-22-44(39(47)48-26-29-13-9-8-10-14-29)24-23-42(6)32(36(44)28(27)2)17-18-35-41(5)25-31-37(45)30-15-11-12-16-33(30)46-38(31)40(3,4)34(41)20-21-43(35,42)7/h8-17,27-28,34-36H,18-26H2,1-7H3/t27-,28+,34+,35-,36+,41+,42-,43-,44+/m1/s1.
What are the key properties of benzyl (1R,2R,15R,18R,19S,22S,25R,26S,27S)-5-chloro-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylate?
benzyl (1R,2R,15R,18R,19S,22S,25R,26S,27S)-5-chloro-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylate has a molecular weight of 664.37 g/mol, XLogP of 11.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,2R,15R,18R,19S,22S,25R,26S,27S)-5-chloro-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylate is sourced from PubChem (CID 129072442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).