(3R,6S,9R,12S,15R,18S,21R,24S,27R,30S)-3,4,9,10,15,16,21,22,27,28-decamethyl-6,12,18,24,30-pentapentyl-1,7,13,19,25-pentaoxa-4,10,16,22,28-pentazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone

C55H95N5O15 — CID 171345303

IUPAC(3R,6S,9R,12S,15R,18S,21R,24S,27R,30S)-3,4,9,10,15,16,21,22,27,28-decamethyl-6,12,18,24,30-pentapentyl-1,7,13,19,25-pentaoxa-4,10,16,22,28-pentazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone
SMILESCCCCC[C@@H]1OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C1=O
InChIInChI=1S/C55H95N5O15/c1-16-21-26-31-41-46(61)56(11)37(7)52(67)72-43(33-28-23-18-3)48(63)58(13)39(9)54(69)74-45(35-30-25-20-5)50(65)60(15)40(10)55(70)75-44(34-29-24-19-4)49(64)59(14)38(8)53(68)73-42(32-27-22-17-2)47(62)57(12)36(6)51(66)71-41/h36-45H,16-35H2,1-15H3/t36-,37-,38-,39-,40-,41+,42+,43+,44+,45+/m1/s1
InChIKeyLXXQZAAILPIHSY-XQZCZENMSA-N
MW1066.38 g/mol
LogP6.70
Rot. Bonds20

About (3R,6S,9R,12S,15R,18S,21R,24S,27R,30S)-3,4,9,10,15,16,21,22,27,28-decamethyl-6,12,18,24,30-pentapentyl-1,7,13,19,25-pentaoxa-4,10,16,22,28-pentazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone

(3R,6S,9R,12S,15R,18S,21R,24S,27R,30S)-3,4,9,10,15,16,21,22,27,28-decamethyl-6,12,18,24,30-pentapentyl-1,7,13,19,25-pentaoxa-4,10,16,22,28-pentazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone (PubChem CID 171345303) has the molecular formula C55H95N5O15 and a molecular weight of 1066.38 g/mol. Its IUPAC name is (3R,6S,9R,12S,15R,18S,21R,24S,27R,30S)-3,4,9,10,15,16,21,22,27,28-decamethyl-6,12,18,24,30-pentapentyl-1,7,13,19,25-pentaoxa-4,10,16,22,28-pentazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone.

Molecular Properties

Compound Name(3R,6S,9R,12S,15R,18S,21R,24S,27R,30S)-3,4,9,10,15,16,21,22,27,28-decamethyl-6,12,18,24,30-pentapentyl-1,7,13,19,25-pentaoxa-4,10,16,22,28-pentazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone
PubChem CID171345303
Molecular FormulaC55H95N5O15
Molecular Weight1066.38 g/mol
Exact Mass1065.68
IUPAC Name(3R,6S,9R,12S,15R,18S,21R,24S,27R,30S)-3,4,9,10,15,16,21,22,27,28-decamethyl-6,12,18,24,30-pentapentyl-1,7,13,19,25-pentaoxa-4,10,16,22,28-pentazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone
SMILESCCCCC[C@@H]1OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C1=O
InChIInChI=1S/C55H95N5O15/c1-16-21-26-31-41-46(61)56(11)37(7)52(67)72-43(33-28-23-18-3)48(63)58(13)39(9)54(69)74-45(35-30-25-20-5)50(65)60(15)40(10)55(70)75-44(34-29-24-19-4)49(64)59(14)38(8)53(68)73-42(32-27-22-17-2)47(62)57(12)36(6)51(66)71-41/h36-45H,16-35H2,1-15H3/t36-,37-,38-,39-,40-,41+,42+,43+,44+,45+/m1/s1
InChIKeyLXXQZAAILPIHSY-XQZCZENMSA-N
XLogP6.70
TPSA233.05 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001066.38
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R,6S,9R,12S,15R,18S,21R,24S,27R,30S)-3,4,9,10,15,16,21,22,27,28-decamethyl-6,12,18,24,30-pentapentyl-1,7,13,19,25-pentaoxa-4,10,16,22,28-pentazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone with MolForge

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Related Compounds

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Enniatin G
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Enniatin I
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cyclo[N(Me)Leu-D-OxiIle-N(Me)Val-D-OxiIle-N(Me)Val-D-OxiIle]
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4,10,16,22-Tetramethyl-3,9,15,21-tetrakis(2-methylpropyl)-6,12,18,24-tetra(propan-2-yl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
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Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,12S,15R,18S,21R,24S,27R,30S)-3,4,9,10,15,16,21,22,27,28-decamethyl-6,12,18,24,30-pentapentyl-1,7,13,19,25-pentaoxa-4,10,16,22,28-pentazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone?
The IUPAC name of (3R,6S,9R,12S,15R,18S,21R,24S,27R,30S)-3,4,9,10,15,16,21,22,27,28-decamethyl-6,12,18,24,30-pentapentyl-1,7,13,19,25-pentaoxa-4,10,16,22,28-pentazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone (CID 171345303) is (3R,6S,9R,12S,15R,18S,21R,24S,27R,30S)-3,4,9,10,15,16,21,22,27,28-decamethyl-6,12,18,24,30-pentapentyl-1,7,13,19,25-pentaoxa-4,10,16,22,28-pentazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone.
What is the SMILES notation for (3R,6S,9R,12S,15R,18S,21R,24S,27R,30S)-3,4,9,10,15,16,21,22,27,28-decamethyl-6,12,18,24,30-pentapentyl-1,7,13,19,25-pentaoxa-4,10,16,22,28-pentazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone?
The canonical SMILES for (3R,6S,9R,12S,15R,18S,21R,24S,27R,30S)-3,4,9,10,15,16,21,22,27,28-decamethyl-6,12,18,24,30-pentapentyl-1,7,13,19,25-pentaoxa-4,10,16,22,28-pentazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone is CCCCC[C@@H]1OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C1=O.
What is the InChIKey of (3R,6S,9R,12S,15R,18S,21R,24S,27R,30S)-3,4,9,10,15,16,21,22,27,28-decamethyl-6,12,18,24,30-pentapentyl-1,7,13,19,25-pentaoxa-4,10,16,22,28-pentazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone?
The InChIKey is LXXQZAAILPIHSY-XQZCZENMSA-N. The full InChI is InChI=1S/C55H95N5O15/c1-16-21-26-31-41-46(61)56(11)37(7)52(67)72-43(33-28-23-18-3)48(63)58(13)39(9)54(69)74-45(35-30-25-20-5)50(65)60(15)40(10)55(70)75-44(34-29-24-19-4)49(64)59(14)38(8)53(68)73-42(32-27-22-17-2)47(62)57(12)36(6)51(66)71-41/h36-45H,16-35H2,1-15H3/t36-,37-,38-,39-,40-,41+,42+,43+,44+,45+/m1/s1.
What are the key properties of (3R,6S,9R,12S,15R,18S,21R,24S,27R,30S)-3,4,9,10,15,16,21,22,27,28-decamethyl-6,12,18,24,30-pentapentyl-1,7,13,19,25-pentaoxa-4,10,16,22,28-pentazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone?
(3R,6S,9R,12S,15R,18S,21R,24S,27R,30S)-3,4,9,10,15,16,21,22,27,28-decamethyl-6,12,18,24,30-pentapentyl-1,7,13,19,25-pentaoxa-4,10,16,22,28-pentazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone has a molecular weight of 1066.38 g/mol, XLogP of 6.70, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9R,12S,15R,18S,21R,24S,27R,30S)-3,4,9,10,15,16,21,22,27,28-decamethyl-6,12,18,24,30-pentapentyl-1,7,13,19,25-pentaoxa-4,10,16,22,28-pentazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone is sourced from PubChem (CID 171345303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).