(3S,6S,12S,15S,18S,21S,24S,27S,30S)-15-benzyl-27-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-3,18,21-trimethyl-24-propan-2-yl-1,4,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.06,10]tritriacontane-2,5,11,14,17,20,23,26,29-nonone

C43H65N9O10 — CID 11542464

IUPAC(3S,6S,12S,15S,18S,21S,24S,27S,30S)-15-benzyl-27-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-3,18,21-trimethyl-24-propan-2-yl-1,4,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.06,10]tritriacontane-2,5,11,14,17,20,23,26,29-nonone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C43H65N9O10/c1-9-23(4)33-41(60)48-32(22(2)3)40(59)45-24(5)35(54)44-25(6)36(55)47-29(21-28-15-11-10-12-16-28)37(56)50-34(27(8)53)43(62)52-20-14-17-30(52)38(57)46-26(7)42(61)51-19-13-18-31(51)39(58)49-33/h10-12,15-16,22-27,29-34,53H,9,13-14,17-21H2,1-8H3,(H,44,54)(H,45,59)(H,46,57)(H,47,55)(H,48,60)(H,49,58)(H,50,56)/t23-,24-,25-,26-,27+,29-,30-,31-,32-,33-,34-/m0/s1
InChIKeyNPYYAXZHUVOXOW-HGKKAUPYSA-N
MW868.05 g/mol
LogP-1.24
Rot. Bonds6

About (3S,6S,12S,15S,18S,21S,24S,27S,30S)-15-benzyl-27-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-3,18,21-trimethyl-24-propan-2-yl-1,4,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.06,10]tritriacontane-2,5,11,14,17,20,23,26,29-nonone

(3S,6S,12S,15S,18S,21S,24S,27S,30S)-15-benzyl-27-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-3,18,21-trimethyl-24-propan-2-yl-1,4,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.06,10]tritriacontane-2,5,11,14,17,20,23,26,29-nonone (PubChem CID 11542464) has the molecular formula C43H65N9O10 and a molecular weight of 868.05 g/mol. Its IUPAC name is (3S,6S,12S,15S,18S,21S,24S,27S,30S)-15-benzyl-27-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-3,18,21-trimethyl-24-propan-2-yl-1,4,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.06,10]tritriacontane-2,5,11,14,17,20,23,26,29-nonone.

Molecular Properties

Compound Name(3S,6S,12S,15S,18S,21S,24S,27S,30S)-15-benzyl-27-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-3,18,21-trimethyl-24-propan-2-yl-1,4,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.06,10]tritriacontane-2,5,11,14,17,20,23,26,29-nonone
PubChem CID11542464
Molecular FormulaC43H65N9O10
Molecular Weight868.05 g/mol
Exact Mass867.49
IUPAC Name(3S,6S,12S,15S,18S,21S,24S,27S,30S)-15-benzyl-27-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-3,18,21-trimethyl-24-propan-2-yl-1,4,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.06,10]tritriacontane-2,5,11,14,17,20,23,26,29-nonone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C43H65N9O10/c1-9-23(4)33-41(60)48-32(22(2)3)40(59)45-24(5)35(54)44-25(6)36(55)47-29(21-28-15-11-10-12-16-28)37(56)50-34(27(8)53)43(62)52-20-14-17-30(52)38(57)46-26(7)42(61)51-19-13-18-31(51)39(58)49-33/h10-12,15-16,22-27,29-34,53H,9,13-14,17-21H2,1-8H3,(H,44,54)(H,45,59)(H,46,57)(H,47,55)(H,48,60)(H,49,58)(H,50,56)/t23-,24-,25-,26-,27+,29-,30-,31-,32-,33-,34-/m0/s1
InChIKeyNPYYAXZHUVOXOW-HGKKAUPYSA-N
XLogP-1.24
TPSA264.55 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.05
LogP ≤ 5-1.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (3S,6S,12S,15S,18S,21S,24S,27S,30S)-15-benzyl-27-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-3,18,21-trimethyl-24-propan-2-yl-1,4,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.06,10]tritriacontane-2,5,11,14,17,20,23,26,29-nonone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,6S,12S,15S,18S,21S,24S,27S,30S)-15-benzyl-27-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-3,18,21-trimethyl-24-propan-2-yl-1,4,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.06,10]tritriacontane-2,5,11,14,17,20,23,26,29-nonone?
The IUPAC name of (3S,6S,12S,15S,18S,21S,24S,27S,30S)-15-benzyl-27-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-3,18,21-trimethyl-24-propan-2-yl-1,4,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.06,10]tritriacontane-2,5,11,14,17,20,23,26,29-nonone (CID 11542464) is (3S,6S,12S,15S,18S,21S,24S,27S,30S)-15-benzyl-27-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-3,18,21-trimethyl-24-propan-2-yl-1,4,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.06,10]tritriacontane-2,5,11,14,17,20,23,26,29-nonone.
What is the SMILES notation for (3S,6S,12S,15S,18S,21S,24S,27S,30S)-15-benzyl-27-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-3,18,21-trimethyl-24-propan-2-yl-1,4,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.06,10]tritriacontane-2,5,11,14,17,20,23,26,29-nonone?
The canonical SMILES for (3S,6S,12S,15S,18S,21S,24S,27S,30S)-15-benzyl-27-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-3,18,21-trimethyl-24-propan-2-yl-1,4,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.06,10]tritriacontane-2,5,11,14,17,20,23,26,29-nonone is CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O.
What is the InChIKey of (3S,6S,12S,15S,18S,21S,24S,27S,30S)-15-benzyl-27-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-3,18,21-trimethyl-24-propan-2-yl-1,4,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.06,10]tritriacontane-2,5,11,14,17,20,23,26,29-nonone?
The InChIKey is NPYYAXZHUVOXOW-HGKKAUPYSA-N. The full InChI is InChI=1S/C43H65N9O10/c1-9-23(4)33-41(60)48-32(22(2)3)40(59)45-24(5)35(54)44-25(6)36(55)47-29(21-28-15-11-10-12-16-28)37(56)50-34(27(8)53)43(62)52-20-14-17-30(52)38(57)46-26(7)42(61)51-19-13-18-31(51)39(58)49-33/h10-12,15-16,22-27,29-34,53H,9,13-14,17-21H2,1-8H3,(H,44,54)(H,45,59)(H,46,57)(H,47,55)(H,48,60)(H,49,58)(H,50,56)/t23-,24-,25-,26-,27+,29-,30-,31-,32-,33-,34-/m0/s1.
What are the key properties of (3S,6S,12S,15S,18S,21S,24S,27S,30S)-15-benzyl-27-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-3,18,21-trimethyl-24-propan-2-yl-1,4,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.06,10]tritriacontane-2,5,11,14,17,20,23,26,29-nonone?
(3S,6S,12S,15S,18S,21S,24S,27S,30S)-15-benzyl-27-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-3,18,21-trimethyl-24-propan-2-yl-1,4,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.06,10]tritriacontane-2,5,11,14,17,20,23,26,29-nonone has a molecular weight of 868.05 g/mol, XLogP of -1.24, 6 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,12S,15S,18S,21S,24S,27S,30S)-15-benzyl-27-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-3,18,21-trimethyl-24-propan-2-yl-1,4,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.06,10]tritriacontane-2,5,11,14,17,20,23,26,29-nonone is sourced from PubChem (CID 11542464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).