(3S,9S,14S,17S,20S,23R,28R,31S,34S)-23-amino-17-(4-aminobutyl)-9,31-bis[(2S)-butan-2-yl]-20-[(1R)-1-hydroxyethyl]-14-(hydroxymethyl)-2,8,11,13,16,19,22,30,33-nonaoxo-25,26-dithia-1,7,10,12,15,18,21,29,32-nonazatricyclo[32.3.0.03,7]heptatriacontane-28-carboxylic acid

About (3S,9S,14S,17S,20S,23R,28R,31S,34S)-23-amino-17-(4-aminobutyl)-9,31-bis[(2S)-butan-2-yl]-20-[(1R)-1-hydroxyethyl]-14-(hydroxymethyl)-2,8,11,13,16,19,22,30,33-nonaoxo-25,26-dithia-1,7,10,12,15,18,21,29,32-nonazatricyclo[32.3.0.03,7]heptatriacontane-28-carboxylic acid

(3S,9S,14S,17S,20S,23R,28R,31S,34S)-23-amino-17-(4-aminobutyl)-9,31-bis[(2S)-butan-2-yl]-20-[(1R)-1-hydroxyethyl]-14-(hydroxymethyl)-2,8,11,13,16,19,22,30,33-nonaoxo-25,26-dithia-1,7,10,12,15,18,21,29,32-nonazatricyclo[32.3.0.03,7]heptatriacontane-28-carboxylic acid (PubChem CID 11297645) has the molecular formula C42H71N11O13S2 and a molecular weight of 1002.23 g/mol. Its IUPAC name is (3S,9S,14S,17S,20S,23R,28R,31S,34S)-23-amino-17-(4-aminobutyl)-9,31-bis[(2S)-butan-2-yl]-20-[(1R)-1-hydroxyethyl]-14-(hydroxymethyl)-2,8,11,13,16,19,22,30,33-nonaoxo-25,26-dithia-1,7,10,12,15,18,21,29,32-nonazatricyclo[32.3.0.03,7]heptatriacontane-28-carboxylic acid.

Molecular Properties

Compound Name	(3S,9S,14S,17S,20S,23R,28R,31S,34S)-23-amino-17-(4-aminobutyl)-9,31-bis[(2S)-butan-2-yl]-20-[(1R)-1-hydroxyethyl]-14-(hydroxymethyl)-2,8,11,13,16,19,22,30,33-nonaoxo-25,26-dithia-1,7,10,12,15,18,21,29,32-nonazatricyclo[32.3.0.03,7]heptatriacontane-28-carboxylic acid
PubChem CID	11297645
Molecular Formula	C42H71N11O13S2
Molecular Weight	1002.23 g/mol
Exact Mass	1001.47
IUPAC Name	(3S,9S,14S,17S,20S,23R,28R,31S,34S)-23-amino-17-(4-aminobutyl)-9,31-bis[(2S)-butan-2-yl]-20-[(1R)-1-hydroxyethyl]-14-(hydroxymethyl)-2,8,11,13,16,19,22,30,33-nonaoxo-25,26-dithia-1,7,10,12,15,18,21,29,32-nonazatricyclo[32.3.0.03,7]heptatriacontane-28-carboxylic acid
SMILES	CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC1=O
InChI	InChI=1S/C42H71N11O13S2/c1-6-21(3)30-37(60)47-27(41(64)65)20-68-67-19-24(44)33(56)49-32(23(5)55)38(61)45-25(12-8-9-15-43)34(57)46-26(18-54)35(58)51-42(66)50-31(22(4)7-2)40(63)53-17-11-14-29(53)39(62)52-16-10-13-28(52)36(59)48-30/h21-32,54-55H,6-20,43-44H2,1-5H3,(H,45,61)(H,46,57)(H,47,60)(H,48,59)(H,49,56)(H,64,65)(H2,50,51,58,66)/t21-,22-,23+,24-,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1
InChIKey	FITBXIZHGHSSNO-ZKWXRCOISA-N
XLogP	-3.01
TPSA	374.12 Å²
H-Bond Donors	12
H-Bond Acceptors	16
Rotatable Bonds	11
Heavy Atoms	68
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.23
LogP ≤ 5	-3.01
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,9S,14S,17S,20S,23R,28R,31S,34S)-23-amino-17-(4-aminobutyl)-9,31-bis[(2S)-butan-2-yl]-20-[(1R)-1-hydroxyethyl]-14-(hydroxymethyl)-2,8,11,13,16,19,22,30,33-nonaoxo-25,26-dithia-1,7,10,12,15,18,21,29,32-nonazatricyclo[32.3.0.03,7]heptatriacontane-28-carboxylic acid?

The IUPAC name of (3S,9S,14S,17S,20S,23R,28R,31S,34S)-23-amino-17-(4-aminobutyl)-9,31-bis[(2S)-butan-2-yl]-20-[(1R)-1-hydroxyethyl]-14-(hydroxymethyl)-2,8,11,13,16,19,22,30,33-nonaoxo-25,26-dithia-1,7,10,12,15,18,21,29,32-nonazatricyclo[32.3.0.03,7]heptatriacontane-28-carboxylic acid (CID 11297645) is (3S,9S,14S,17S,20S,23R,28R,31S,34S)-23-amino-17-(4-aminobutyl)-9,31-bis[(2S)-butan-2-yl]-20-[(1R)-1-hydroxyethyl]-14-(hydroxymethyl)-2,8,11,13,16,19,22,30,33-nonaoxo-25,26-dithia-1,7,10,12,15,18,21,29,32-nonazatricyclo[32.3.0.03,7]heptatriacontane-28-carboxylic acid.

What is the SMILES notation for (3S,9S,14S,17S,20S,23R,28R,31S,34S)-23-amino-17-(4-aminobutyl)-9,31-bis[(2S)-butan-2-yl]-20-[(1R)-1-hydroxyethyl]-14-(hydroxymethyl)-2,8,11,13,16,19,22,30,33-nonaoxo-25,26-dithia-1,7,10,12,15,18,21,29,32-nonazatricyclo[32.3.0.03,7]heptatriacontane-28-carboxylic acid?

The canonical SMILES for (3S,9S,14S,17S,20S,23R,28R,31S,34S)-23-amino-17-(4-aminobutyl)-9,31-bis[(2S)-butan-2-yl]-20-[(1R)-1-hydroxyethyl]-14-(hydroxymethyl)-2,8,11,13,16,19,22,30,33-nonaoxo-25,26-dithia-1,7,10,12,15,18,21,29,32-nonazatricyclo[32.3.0.03,7]heptatriacontane-28-carboxylic acid is CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC1=O.

What is the InChIKey of (3S,9S,14S,17S,20S,23R,28R,31S,34S)-23-amino-17-(4-aminobutyl)-9,31-bis[(2S)-butan-2-yl]-20-[(1R)-1-hydroxyethyl]-14-(hydroxymethyl)-2,8,11,13,16,19,22,30,33-nonaoxo-25,26-dithia-1,7,10,12,15,18,21,29,32-nonazatricyclo[32.3.0.03,7]heptatriacontane-28-carboxylic acid?

The InChIKey is FITBXIZHGHSSNO-ZKWXRCOISA-N. The full InChI is InChI=1S/C42H71N11O13S2/c1-6-21(3)30-37(60)47-27(41(64)65)20-68-67-19-24(44)33(56)49-32(23(5)55)38(61)45-25(12-8-9-15-43)34(57)46-26(18-54)35(58)51-42(66)50-31(22(4)7-2)40(63)53-17-11-14-29(53)39(62)52-16-10-13-28(52)36(59)48-30/h21-32,54-55H,6-20,43-44H2,1-5H3,(H,45,61)(H,46,57)(H,47,60)(H,48,59)(H,49,56)(H,64,65)(H2,50,51,58,66)/t21-,22-,23+,24-,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1.

What are the key properties of (3S,9S,14S,17S,20S,23R,28R,31S,34S)-23-amino-17-(4-aminobutyl)-9,31-bis[(2S)-butan-2-yl]-20-[(1R)-1-hydroxyethyl]-14-(hydroxymethyl)-2,8,11,13,16,19,22,30,33-nonaoxo-25,26-dithia-1,7,10,12,15,18,21,29,32-nonazatricyclo[32.3.0.03,7]heptatriacontane-28-carboxylic acid?

Where does this data come from?

All data for (3S,9S,14S,17S,20S,23R,28R,31S,34S)-23-amino-17-(4-aminobutyl)-9,31-bis[(2S)-butan-2-yl]-20-[(1R)-1-hydroxyethyl]-14-(hydroxymethyl)-2,8,11,13,16,19,22,30,33-nonaoxo-25,26-dithia-1,7,10,12,15,18,21,29,32-nonazatricyclo[32.3.0.03,7]heptatriacontane-28-carboxylic acid is sourced from PubChem (CID 11297645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).