(3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-3,21-bis(4-aminobutyl)-9,27-bis(3-aminopropyl)-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone

C54H98N14O10 — CID 155553987

IUPAC(3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-3,21-bis(4-aminobutyl)-9,27-bis(3-aminopropyl)-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC1=O
InChIInChI=1S/C54H98N14O10/c1-31(2)29-39-47(71)61-37(17-9-11-23-55)53(77)67-27-15-21-41(67)49(73)66-44(34(7)8)52(76)60-36(20-14-26-58)46(70)64-40(30-32(3)4)48(72)62-38(18-10-12-24-56)54(78)68-28-16-22-42(68)50(74)65-43(33(5)6)51(75)59-35(19-13-25-57)45(69)63-39/h31-44H,9-30,55-58H2,1-8H3,(H,59,75)(H,60,76)(H,61,71)(H,62,72)(H,63,69)(H,64,70)(H,65,74)(H,66,73)/t35-,36+,37-,38-,39+,40+,41+,42+,43+,44+/m1/s1
InChIKeyIRKNVFDMZNCRMR-CMJLIYQASA-N
MW1103.47 g/mol
LogP-1.00
Rot. Bonds20

About (3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-3,21-bis(4-aminobutyl)-9,27-bis(3-aminopropyl)-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone

(3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-3,21-bis(4-aminobutyl)-9,27-bis(3-aminopropyl)-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone (PubChem CID 155553987) has the molecular formula C54H98N14O10 and a molecular weight of 1103.47 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-3,21-bis(4-aminobutyl)-9,27-bis(3-aminopropyl)-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone.

Molecular Properties

Compound Name(3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-3,21-bis(4-aminobutyl)-9,27-bis(3-aminopropyl)-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
PubChem CID155553987
Molecular FormulaC54H98N14O10
Molecular Weight1103.47 g/mol
Exact Mass1102.76
IUPAC Name(3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-3,21-bis(4-aminobutyl)-9,27-bis(3-aminopropyl)-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC1=O
InChIInChI=1S/C54H98N14O10/c1-31(2)29-39-47(71)61-37(17-9-11-23-55)53(77)67-27-15-21-41(67)49(73)66-44(34(7)8)52(76)60-36(20-14-26-58)46(70)64-40(30-32(3)4)48(72)62-38(18-10-12-24-56)54(78)68-28-16-22-42(68)50(74)65-43(33(5)6)51(75)59-35(19-13-25-57)45(69)63-39/h31-44H,9-30,55-58H2,1-8H3,(H,59,75)(H,60,76)(H,61,71)(H,62,72)(H,63,69)(H,64,70)(H,65,74)(H,66,73)/t35-,36+,37-,38-,39+,40+,41+,42+,43+,44+/m1/s1
InChIKeyIRKNVFDMZNCRMR-CMJLIYQASA-N
XLogP-1.00
TPSA377.50 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.47
LogP ≤ 5-1.00
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-3,21-bis(4-aminobutyl)-9,27-bis(3-aminopropyl)-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone 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 (3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-3,21-bis(4-aminobutyl)-9,27-bis(3-aminopropyl)-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone?
The IUPAC name of (3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-3,21-bis(4-aminobutyl)-9,27-bis(3-aminopropyl)-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone (CID 155553987) is (3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-3,21-bis(4-aminobutyl)-9,27-bis(3-aminopropyl)-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone.
What is the SMILES notation for (3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-3,21-bis(4-aminobutyl)-9,27-bis(3-aminopropyl)-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone?
The canonical SMILES for (3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-3,21-bis(4-aminobutyl)-9,27-bis(3-aminopropyl)-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone is CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC1=O.
What is the InChIKey of (3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-3,21-bis(4-aminobutyl)-9,27-bis(3-aminopropyl)-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone?
The InChIKey is IRKNVFDMZNCRMR-CMJLIYQASA-N. The full InChI is InChI=1S/C54H98N14O10/c1-31(2)29-39-47(71)61-37(17-9-11-23-55)53(77)67-27-15-21-41(67)49(73)66-44(34(7)8)52(76)60-36(20-14-26-58)46(70)64-40(30-32(3)4)48(72)62-38(18-10-12-24-56)54(78)68-28-16-22-42(68)50(74)65-43(33(5)6)51(75)59-35(19-13-25-57)45(69)63-39/h31-44H,9-30,55-58H2,1-8H3,(H,59,75)(H,60,76)(H,61,71)(H,62,72)(H,63,69)(H,64,70)(H,65,74)(H,66,73)/t35-,36+,37-,38-,39+,40+,41+,42+,43+,44+/m1/s1.
What are the key properties of (3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-3,21-bis(4-aminobutyl)-9,27-bis(3-aminopropyl)-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone?
(3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-3,21-bis(4-aminobutyl)-9,27-bis(3-aminopropyl)-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone has a molecular weight of 1103.47 g/mol, XLogP of -1.00, 20 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-3,21-bis(4-aminobutyl)-9,27-bis(3-aminopropyl)-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone is sourced from PubChem (CID 155553987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).