(3S,6S,12S,21S)-21-(cyclodecylmethyl)-12-(cyclononylmethyl)-3-[[(4Z)-cyclooct-4-en-1-yl]methyl]-6-(cyclooctylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone

C59H98N10O10 — CID 167278369

IUPAC(3S,6S,12S,21S)-21-(cyclodecylmethyl)-12-(cyclononylmethyl)-3-[[(4Z)-cyclooct-4-en-1-yl]methyl]-6-(cyclooctylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone
SMILESO=C1CNC(=O)CNC(=O)[C@H](CC2CC/C=C\CCC2)NC(=O)[C@H](CC2CCCCCCC2)NC(=O)CNC(=O)[C@H](CC2CCCCCCCC2)NC(=O)CNC(=O)CNC(=O)[C@H](CC2CCCCCCCCC2)NC(=O)CN1
InChIInChI=1S/C59H98N10O10/c70-50-36-60-51(71)37-64-58(78)48(34-44-28-20-12-6-13-21-29-44)69-59(79)49(35-45-30-22-14-7-15-23-31-45)68-55(75)41-65-57(77)47(33-43-26-18-10-4-5-11-19-27-43)67-54(74)40-62-52(72)38-63-56(76)46(66-53(73)39-61-50)32-42-24-16-8-2-1-3-9-17-25-42/h6,12,42-49H,1-5,7-11,13-41H2,(H,60,71)(H,61,70)(H,62,72)(H,63,76)(H,64,78)(H,65,77)(H,66,73)(H,67,74)(H,68,75)(H,69,79)/b12-6-/t44?,46-,47-,48-,49-/m0/s1
InChIKeyJSNGQGDAQLKQQR-YDKXQRDISA-N
MW1107.49 g/mol
LogP4.59
Rot. Bonds8

About (3S,6S,12S,21S)-21-(cyclodecylmethyl)-12-(cyclononylmethyl)-3-[[(4Z)-cyclooct-4-en-1-yl]methyl]-6-(cyclooctylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone

(3S,6S,12S,21S)-21-(cyclodecylmethyl)-12-(cyclononylmethyl)-3-[[(4Z)-cyclooct-4-en-1-yl]methyl]-6-(cyclooctylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone (PubChem CID 167278369) has the molecular formula C59H98N10O10 and a molecular weight of 1107.49 g/mol. Its IUPAC name is (3S,6S,12S,21S)-21-(cyclodecylmethyl)-12-(cyclononylmethyl)-3-[[(4Z)-cyclooct-4-en-1-yl]methyl]-6-(cyclooctylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone.

Molecular Properties

Compound Name(3S,6S,12S,21S)-21-(cyclodecylmethyl)-12-(cyclononylmethyl)-3-[[(4Z)-cyclooct-4-en-1-yl]methyl]-6-(cyclooctylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone
PubChem CID167278369
Molecular FormulaC59H98N10O10
Molecular Weight1107.49 g/mol
Exact Mass1106.75
IUPAC Name(3S,6S,12S,21S)-21-(cyclodecylmethyl)-12-(cyclononylmethyl)-3-[[(4Z)-cyclooct-4-en-1-yl]methyl]-6-(cyclooctylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone
SMILESO=C1CNC(=O)CNC(=O)[C@H](CC2CC/C=C\CCC2)NC(=O)[C@H](CC2CCCCCCC2)NC(=O)CNC(=O)[C@H](CC2CCCCCCCC2)NC(=O)CNC(=O)CNC(=O)[C@H](CC2CCCCCCCCC2)NC(=O)CN1
InChIInChI=1S/C59H98N10O10/c70-50-36-60-51(71)37-64-58(78)48(34-44-28-20-12-6-13-21-29-44)69-59(79)49(35-45-30-22-14-7-15-23-31-45)68-55(75)41-65-57(77)47(33-43-26-18-10-4-5-11-19-27-43)67-54(74)40-62-52(72)38-63-56(76)46(66-53(73)39-61-50)32-42-24-16-8-2-1-3-9-17-25-42/h6,12,42-49H,1-5,7-11,13-41H2,(H,60,71)(H,61,70)(H,62,72)(H,63,76)(H,64,78)(H,65,77)(H,66,73)(H,67,74)(H,68,75)(H,69,79)/b12-6-/t44?,46-,47-,48-,49-/m0/s1
InChIKeyJSNGQGDAQLKQQR-YDKXQRDISA-N
XLogP4.59
TPSA291.00 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001107.49
LogP ≤ 54.59
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3S,6S,12S,21S)-21-(cyclodecylmethyl)-12-(cyclononylmethyl)-3-[[(4Z)-cyclooct-4-en-1-yl]methyl]-6-(cyclooctylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,12S,21S)-21-(cyclodecylmethyl)-12-(cyclononylmethyl)-3-[[(4Z)-cyclooct-4-en-1-yl]methyl]-6-(cyclooctylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone?
The IUPAC name of (3S,6S,12S,21S)-21-(cyclodecylmethyl)-12-(cyclononylmethyl)-3-[[(4Z)-cyclooct-4-en-1-yl]methyl]-6-(cyclooctylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone (CID 167278369) is (3S,6S,12S,21S)-21-(cyclodecylmethyl)-12-(cyclononylmethyl)-3-[[(4Z)-cyclooct-4-en-1-yl]methyl]-6-(cyclooctylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone.
What is the SMILES notation for (3S,6S,12S,21S)-21-(cyclodecylmethyl)-12-(cyclononylmethyl)-3-[[(4Z)-cyclooct-4-en-1-yl]methyl]-6-(cyclooctylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone?
The canonical SMILES for (3S,6S,12S,21S)-21-(cyclodecylmethyl)-12-(cyclononylmethyl)-3-[[(4Z)-cyclooct-4-en-1-yl]methyl]-6-(cyclooctylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone is O=C1CNC(=O)CNC(=O)[C@H](CC2CC/C=C\CCC2)NC(=O)[C@H](CC2CCCCCCC2)NC(=O)CNC(=O)[C@H](CC2CCCCCCCC2)NC(=O)CNC(=O)CNC(=O)[C@H](CC2CCCCCCCCC2)NC(=O)CN1.
What is the InChIKey of (3S,6S,12S,21S)-21-(cyclodecylmethyl)-12-(cyclononylmethyl)-3-[[(4Z)-cyclooct-4-en-1-yl]methyl]-6-(cyclooctylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone?
The InChIKey is JSNGQGDAQLKQQR-YDKXQRDISA-N. The full InChI is InChI=1S/C59H98N10O10/c70-50-36-60-51(71)37-64-58(78)48(34-44-28-20-12-6-13-21-29-44)69-59(79)49(35-45-30-22-14-7-15-23-31-45)68-55(75)41-65-57(77)47(33-43-26-18-10-4-5-11-19-27-43)67-54(74)40-62-52(72)38-63-56(76)46(66-53(73)39-61-50)32-42-24-16-8-2-1-3-9-17-25-42/h6,12,42-49H,1-5,7-11,13-41H2,(H,60,71)(H,61,70)(H,62,72)(H,63,76)(H,64,78)(H,65,77)(H,66,73)(H,67,74)(H,68,75)(H,69,79)/b12-6-/t44?,46-,47-,48-,49-/m0/s1.
What are the key properties of (3S,6S,12S,21S)-21-(cyclodecylmethyl)-12-(cyclononylmethyl)-3-[[(4Z)-cyclooct-4-en-1-yl]methyl]-6-(cyclooctylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone?
(3S,6S,12S,21S)-21-(cyclodecylmethyl)-12-(cyclononylmethyl)-3-[[(4Z)-cyclooct-4-en-1-yl]methyl]-6-(cyclooctylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone has a molecular weight of 1107.49 g/mol, XLogP of 4.59, 8 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,12S,21S)-21-(cyclodecylmethyl)-12-(cyclononylmethyl)-3-[[(4Z)-cyclooct-4-en-1-yl]methyl]-6-(cyclooctylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone is sourced from PubChem (CID 167278369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).