benzyl (2R,17R,18R,21S,24S)-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),5,7,9-tetraene-21-carboxylate

C43H57NO2 — CID 11527388

IUPACbenzyl (2R,17R,18R,21S,24S)-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),5,7,9-tetraene-21-carboxylate
SMILESCC(C)C1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(CCC4[C@@]5(C)Cc6c([nH]c7ccccc67)C(C)(C)C5CC[C@]43C)C12
InChIInChI=1S/C43H57NO2/c1-27(2)29-19-22-43(38(45)46-26-28-13-9-8-10-14-28)24-23-41(6)32(36(29)43)17-18-35-40(5)25-31-30-15-11-12-16-33(30)44-37(31)39(3,4)34(40)20-21-42(35,41)7/h8-16,27,29,32,34-36,44H,17-26H2,1-7H3/t29?,32?,34?,35?,36?,40-,41+,42+,43-/m0/s1
InChIKeyIVYIBESOEGPWNC-INWFOMKXSA-N
MW619.93 g/mol
LogP10.66
Rot. Bonds4

About benzyl (2R,17R,18R,21S,24S)-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),5,7,9-tetraene-21-carboxylate

benzyl (2R,17R,18R,21S,24S)-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),5,7,9-tetraene-21-carboxylate (PubChem CID 11527388) has the molecular formula C43H57NO2 and a molecular weight of 619.93 g/mol. Its IUPAC name is benzyl (2R,17R,18R,21S,24S)-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),5,7,9-tetraene-21-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,17R,18R,21S,24S)-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),5,7,9-tetraene-21-carboxylate
PubChem CID11527388
Molecular FormulaC43H57NO2
Molecular Weight619.93 g/mol
Exact Mass619.44
IUPAC Namebenzyl (2R,17R,18R,21S,24S)-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),5,7,9-tetraene-21-carboxylate
SMILESCC(C)C1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(CCC4[C@@]5(C)Cc6c([nH]c7ccccc67)C(C)(C)C5CC[C@]43C)C12
InChIInChI=1S/C43H57NO2/c1-27(2)29-19-22-43(38(45)46-26-28-13-9-8-10-14-28)24-23-41(6)32(36(29)43)17-18-35-40(5)25-31-30-15-11-12-16-33(30)44-37(31)39(3,4)34(40)20-21-42(35,41)7/h8-16,27,29,32,34-36,44H,17-26H2,1-7H3/t29?,32?,34?,35?,36?,40-,41+,42+,43-/m0/s1
InChIKeyIVYIBESOEGPWNC-INWFOMKXSA-N
XLogP10.66
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.93
LogP ≤ 510.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze benzyl (2R,17R,18R,21S,24S)-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),5,7,9-tetraene-21-carboxylate with MolForge

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Related Compounds

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),5,7,9-tetraene-21-carboxylic acid
CID 72984465
(1R,2R,14R,17R,18R,21S,24R,25R,26R)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-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),5,7,9-tetraene-21-carboxamide
CID 155811130
benzyl (1R,3aS,5aR,5bR,9R,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(1-oxopropan-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 144917958
benzyl (1S,3aS,5aR,5bR,7aS,11aS,11bS,13aR,13bR)-11-fluoro-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 130226672
benzyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-1,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 90338165
benzyl (1R,2R,13R)-17-(4-ethoxycarbonylphenyl)-1,2,14,18,18-pentamethyl-16-oxo-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylate
CID 163793266
(1R,2R,14R,17R,18R,21S,24R,25R,26R)-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),5,7,9-tetraene-21-carbonitrile
CID 155809011
(1R,2R,10R,13R,14R,17S,20S,21R,22R)-2,9,9,13,14-pentamethyl-20-propan-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
CID 57385517
phosphanyl (1S,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 67952926
benzyl 2-[[(5aR,5bR,8R,9R,11aS)-9-ethoxycarbonyloxy-5a,5b,8,11a-tetramethyl-1-propan-2-yl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]acetate
CID 142543443
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
(1S,3aS,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 24867175

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,17R,18R,21S,24S)-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),5,7,9-tetraene-21-carboxylate?
The IUPAC name of benzyl (2R,17R,18R,21S,24S)-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),5,7,9-tetraene-21-carboxylate (CID 11527388) is benzyl (2R,17R,18R,21S,24S)-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),5,7,9-tetraene-21-carboxylate.
What is the SMILES notation for benzyl (2R,17R,18R,21S,24S)-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),5,7,9-tetraene-21-carboxylate?
The canonical SMILES for benzyl (2R,17R,18R,21S,24S)-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),5,7,9-tetraene-21-carboxylate is CC(C)C1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(CCC4[C@@]5(C)Cc6c([nH]c7ccccc67)C(C)(C)C5CC[C@]43C)C12.
What is the InChIKey of benzyl (2R,17R,18R,21S,24S)-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),5,7,9-tetraene-21-carboxylate?
The InChIKey is IVYIBESOEGPWNC-INWFOMKXSA-N. The full InChI is InChI=1S/C43H57NO2/c1-27(2)29-19-22-43(38(45)46-26-28-13-9-8-10-14-28)24-23-41(6)32(36(29)43)17-18-35-40(5)25-31-30-15-11-12-16-33(30)44-37(31)39(3,4)34(40)20-21-42(35,41)7/h8-16,27,29,32,34-36,44H,17-26H2,1-7H3/t29?,32?,34?,35?,36?,40-,41+,42+,43-/m0/s1.
What are the key properties of benzyl (2R,17R,18R,21S,24S)-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),5,7,9-tetraene-21-carboxylate?
benzyl (2R,17R,18R,21S,24S)-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),5,7,9-tetraene-21-carboxylate has a molecular weight of 619.93 g/mol, XLogP of 10.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,17R,18R,21S,24S)-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),5,7,9-tetraene-21-carboxylate is sourced from PubChem (CID 11527388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).