(3S,12S,15S,21S,24S,27S)-12-benzyl-21-[(1S)-1-hydroxyethyl]-24-methyl-9-propan-2-yl-1,7,10,13,19,22,25-heptazatetracyclo[25.3.0.03,7.015,19]triacontane-2,8,11,14,20,23,26-heptone

C36H51N7O8 — CID 162853382

IUPAC(3S,12S,15S,21S,24S,27S)-12-benzyl-21-[(1S)-1-hydroxyethyl]-24-methyl-9-propan-2-yl-1,7,10,13,19,22,25-heptazatetracyclo[25.3.0.03,7.015,19]triacontane-2,8,11,14,20,23,26-heptone
SMILESCC(C)C1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C36H51N7O8/c1-20(2)28-35(50)43-18-10-15-27(43)34(49)41-16-8-13-25(41)32(47)37-21(3)30(45)40-29(22(4)44)36(51)42-17-9-14-26(42)33(48)38-24(31(46)39-28)19-23-11-6-5-7-12-23/h5-7,11-12,20-22,24-29,44H,8-10,13-19H2,1-4H3,(H,37,47)(H,38,48)(H,39,46)(H,40,45)/t21-,22-,24-,25-,26-,27-,28?,29-/m0/s1
InChIKeyZLFKJRJBRWMMMG-FVNUGKOESA-N
MW709.85 g/mol
LogP-0.79
Rot. Bonds4

About (3S,12S,15S,21S,24S,27S)-12-benzyl-21-[(1S)-1-hydroxyethyl]-24-methyl-9-propan-2-yl-1,7,10,13,19,22,25-heptazatetracyclo[25.3.0.03,7.015,19]triacontane-2,8,11,14,20,23,26-heptone

(3S,12S,15S,21S,24S,27S)-12-benzyl-21-[(1S)-1-hydroxyethyl]-24-methyl-9-propan-2-yl-1,7,10,13,19,22,25-heptazatetracyclo[25.3.0.03,7.015,19]triacontane-2,8,11,14,20,23,26-heptone (PubChem CID 162853382) has the molecular formula C36H51N7O8 and a molecular weight of 709.85 g/mol. Its IUPAC name is (3S,12S,15S,21S,24S,27S)-12-benzyl-21-[(1S)-1-hydroxyethyl]-24-methyl-9-propan-2-yl-1,7,10,13,19,22,25-heptazatetracyclo[25.3.0.03,7.015,19]triacontane-2,8,11,14,20,23,26-heptone.

Molecular Properties

Compound Name(3S,12S,15S,21S,24S,27S)-12-benzyl-21-[(1S)-1-hydroxyethyl]-24-methyl-9-propan-2-yl-1,7,10,13,19,22,25-heptazatetracyclo[25.3.0.03,7.015,19]triacontane-2,8,11,14,20,23,26-heptone
PubChem CID162853382
Molecular FormulaC36H51N7O8
Molecular Weight709.85 g/mol
Exact Mass709.38
IUPAC Name(3S,12S,15S,21S,24S,27S)-12-benzyl-21-[(1S)-1-hydroxyethyl]-24-methyl-9-propan-2-yl-1,7,10,13,19,22,25-heptazatetracyclo[25.3.0.03,7.015,19]triacontane-2,8,11,14,20,23,26-heptone
SMILESCC(C)C1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C36H51N7O8/c1-20(2)28-35(50)43-18-10-15-27(43)34(49)41-16-8-13-25(41)32(47)37-21(3)30(45)40-29(22(4)44)36(51)42-17-9-14-26(42)33(48)38-24(31(46)39-28)19-23-11-6-5-7-12-23/h5-7,11-12,20-22,24-29,44H,8-10,13-19H2,1-4H3,(H,37,47)(H,38,48)(H,39,46)(H,40,45)/t21-,22-,24-,25-,26-,27-,28?,29-/m0/s1
InChIKeyZLFKJRJBRWMMMG-FVNUGKOESA-N
XLogP-0.79
TPSA197.56 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.85
LogP ≤ 5-0.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (3S,12S,15S,21S,24S,27S)-12-benzyl-21-[(1S)-1-hydroxyethyl]-24-methyl-9-propan-2-yl-1,7,10,13,19,22,25-heptazatetracyclo[25.3.0.03,7.015,19]triacontane-2,8,11,14,20,23,26-heptone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,12S,15S,21S,24S,27S)-12-benzyl-21-[(1S)-1-hydroxyethyl]-24-methyl-9-propan-2-yl-1,7,10,13,19,22,25-heptazatetracyclo[25.3.0.03,7.015,19]triacontane-2,8,11,14,20,23,26-heptone?
The IUPAC name of (3S,12S,15S,21S,24S,27S)-12-benzyl-21-[(1S)-1-hydroxyethyl]-24-methyl-9-propan-2-yl-1,7,10,13,19,22,25-heptazatetracyclo[25.3.0.03,7.015,19]triacontane-2,8,11,14,20,23,26-heptone (CID 162853382) is (3S,12S,15S,21S,24S,27S)-12-benzyl-21-[(1S)-1-hydroxyethyl]-24-methyl-9-propan-2-yl-1,7,10,13,19,22,25-heptazatetracyclo[25.3.0.03,7.015,19]triacontane-2,8,11,14,20,23,26-heptone.
What is the SMILES notation for (3S,12S,15S,21S,24S,27S)-12-benzyl-21-[(1S)-1-hydroxyethyl]-24-methyl-9-propan-2-yl-1,7,10,13,19,22,25-heptazatetracyclo[25.3.0.03,7.015,19]triacontane-2,8,11,14,20,23,26-heptone?
The canonical SMILES for (3S,12S,15S,21S,24S,27S)-12-benzyl-21-[(1S)-1-hydroxyethyl]-24-methyl-9-propan-2-yl-1,7,10,13,19,22,25-heptazatetracyclo[25.3.0.03,7.015,19]triacontane-2,8,11,14,20,23,26-heptone is CC(C)C1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (3S,12S,15S,21S,24S,27S)-12-benzyl-21-[(1S)-1-hydroxyethyl]-24-methyl-9-propan-2-yl-1,7,10,13,19,22,25-heptazatetracyclo[25.3.0.03,7.015,19]triacontane-2,8,11,14,20,23,26-heptone?
The InChIKey is ZLFKJRJBRWMMMG-FVNUGKOESA-N. The full InChI is InChI=1S/C36H51N7O8/c1-20(2)28-35(50)43-18-10-15-27(43)34(49)41-16-8-13-25(41)32(47)37-21(3)30(45)40-29(22(4)44)36(51)42-17-9-14-26(42)33(48)38-24(31(46)39-28)19-23-11-6-5-7-12-23/h5-7,11-12,20-22,24-29,44H,8-10,13-19H2,1-4H3,(H,37,47)(H,38,48)(H,39,46)(H,40,45)/t21-,22-,24-,25-,26-,27-,28?,29-/m0/s1.
What are the key properties of (3S,12S,15S,21S,24S,27S)-12-benzyl-21-[(1S)-1-hydroxyethyl]-24-methyl-9-propan-2-yl-1,7,10,13,19,22,25-heptazatetracyclo[25.3.0.03,7.015,19]triacontane-2,8,11,14,20,23,26-heptone?
(3S,12S,15S,21S,24S,27S)-12-benzyl-21-[(1S)-1-hydroxyethyl]-24-methyl-9-propan-2-yl-1,7,10,13,19,22,25-heptazatetracyclo[25.3.0.03,7.015,19]triacontane-2,8,11,14,20,23,26-heptone has a molecular weight of 709.85 g/mol, XLogP of -0.79, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,12S,15S,21S,24S,27S)-12-benzyl-21-[(1S)-1-hydroxyethyl]-24-methyl-9-propan-2-yl-1,7,10,13,19,22,25-heptazatetracyclo[25.3.0.03,7.015,19]triacontane-2,8,11,14,20,23,26-heptone is sourced from PubChem (CID 162853382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).