(3S,6S,15R,21S,24S,27S,33R)-31-ethyl-3,6,7,24,25-pentamethyl-9,21,27-tris(2-methylpropyl)-13-(oxan-4-ylmethyl)-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

C51H86N10O11 — CID 166930116

IUPAC(3S,6S,15R,21S,24S,27S,33R)-31-ethyl-3,6,7,24,25-pentamethyl-9,21,27-tris(2-methylpropyl)-13-(oxan-4-ylmethyl)-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
SMILESCCN1CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(CC2CCOCC2)CC(=O)NC(CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N2CCC[C@@H]2C1=O
InChIInChI=1S/C51H86N10O11/c1-13-58-28-42(62)53-37(24-30(2)3)48(68)57(12)35(10)45(65)55-39(26-32(6)7)49(69)61-21-15-17-41(61)51(71)59(27-36-18-22-72-23-19-36)29-43(63)54-38(25-31(4)5)47(67)56(11)34(9)44(64)52-33(8)46(66)60-20-14-16-40(60)50(58)70/h30-41H,13-29H2,1-12H3,(H,52,64)(H,53,62)(H,54,63)(H,55,65)/t33-,34-,35-,37-,38?,39-,40+,41+/m0/s1
InChIKeyLFYUBXYROZZFCJ-UXLSYRKHSA-N
MW1015.31 g/mol
LogP0.88
Rot. Bonds9

About (3S,6S,15R,21S,24S,27S,33R)-31-ethyl-3,6,7,24,25-pentamethyl-9,21,27-tris(2-methylpropyl)-13-(oxan-4-ylmethyl)-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

(3S,6S,15R,21S,24S,27S,33R)-31-ethyl-3,6,7,24,25-pentamethyl-9,21,27-tris(2-methylpropyl)-13-(oxan-4-ylmethyl)-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 166930116) has the molecular formula C51H86N10O11 and a molecular weight of 1015.31 g/mol. Its IUPAC name is (3S,6S,15R,21S,24S,27S,33R)-31-ethyl-3,6,7,24,25-pentamethyl-9,21,27-tris(2-methylpropyl)-13-(oxan-4-ylmethyl)-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(3S,6S,15R,21S,24S,27S,33R)-31-ethyl-3,6,7,24,25-pentamethyl-9,21,27-tris(2-methylpropyl)-13-(oxan-4-ylmethyl)-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 CID166930116
Molecular FormulaC51H86N10O11
Molecular Weight1015.31 g/mol
Exact Mass1014.65
IUPAC Name(3S,6S,15R,21S,24S,27S,33R)-31-ethyl-3,6,7,24,25-pentamethyl-9,21,27-tris(2-methylpropyl)-13-(oxan-4-ylmethyl)-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
SMILESCCN1CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(CC2CCOCC2)CC(=O)NC(CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N2CCC[C@@H]2C1=O
InChIInChI=1S/C51H86N10O11/c1-13-58-28-42(62)53-37(24-30(2)3)48(68)57(12)35(10)45(65)55-39(26-32(6)7)49(69)61-21-15-17-41(61)51(71)59(27-36-18-22-72-23-19-36)29-43(63)54-38(25-31(4)5)47(67)56(11)34(9)44(64)52-33(8)46(66)60-20-14-16-40(60)50(58)70/h30-41H,13-29H2,1-12H3,(H,52,64)(H,53,62)(H,54,63)(H,55,65)/t33-,34-,35-,37-,38?,39-,40+,41+/m0/s1
InChIKeyLFYUBXYROZZFCJ-UXLSYRKHSA-N
XLogP0.88
TPSA247.49 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.31
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (3S,6S,15R,21S,24S,27S,33R)-31-ethyl-3,6,7,24,25-pentamethyl-9,21,27-tris(2-methylpropyl)-13-(oxan-4-ylmethyl)-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

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Related Compounds

(3S,6S,9S,15R,21R,24S,27R,33R)-21-benzyl-31-(cyclohexylmethyl)-13-ethyl-6,7,24,25-tetramethyl-3,9,27-tris(2-methylpropyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;(3S,6S,9S,15R,21R,24S,27R,33R)-21-benzyl-13-ethyl-6,7,24,25-tetramethyl-3,9,27-tris(2-methylpropyl)-31-(oxan-4-ylmethyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;(3S,6S,9S,15R,21R,24S,27R,33R)-13-ethyl-6,7,21,24,25-pentamethyl-3,9,27-tris(2-methylpropyl)-31-(oxan-4-ylmethyl)-1,4,7,10,13,19,25,31-octazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
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(2R)-N-ethyl-N-[2-[[(2S)-1-[[(3S,8S,11S,17R)-8-formyl-9-methyl-3,11-bis(2-methylpropyl)-15-(oxan-4-ylmethyl)-2,5,10,13,16-pentaoxo-1,4,9,12,15-pentazabicyclo[15.3.0]icosan-6-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide
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(3S,6S,12S,15S,21S,24S,27S,30S)-3,24,27-tribenzyl-21-methyl-12-(2-methylpropyl)-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone
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(1S,7S,10S,13S,19S,22S,25S,28S)-22-[(4-hydroxyphenyl)methyl]-10,13-dimethyl-25,28-bis(2-methylpropyl)-3,9,12,15,21,24,27,30-octazatetracyclo[28.3.0.03,7.015,19]tritriacontane-2,8,11,14,20,23,26,29-octone
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Frequently Asked Questions

What is the IUPAC name of (3S,6S,15R,21S,24S,27S,33R)-31-ethyl-3,6,7,24,25-pentamethyl-9,21,27-tris(2-methylpropyl)-13-(oxan-4-ylmethyl)-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 (3S,6S,15R,21S,24S,27S,33R)-31-ethyl-3,6,7,24,25-pentamethyl-9,21,27-tris(2-methylpropyl)-13-(oxan-4-ylmethyl)-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 166930116) is (3S,6S,15R,21S,24S,27S,33R)-31-ethyl-3,6,7,24,25-pentamethyl-9,21,27-tris(2-methylpropyl)-13-(oxan-4-ylmethyl)-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 (3S,6S,15R,21S,24S,27S,33R)-31-ethyl-3,6,7,24,25-pentamethyl-9,21,27-tris(2-methylpropyl)-13-(oxan-4-ylmethyl)-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 (3S,6S,15R,21S,24S,27S,33R)-31-ethyl-3,6,7,24,25-pentamethyl-9,21,27-tris(2-methylpropyl)-13-(oxan-4-ylmethyl)-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 CCN1CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(CC2CCOCC2)CC(=O)NC(CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N2CCC[C@@H]2C1=O.
What is the InChIKey of (3S,6S,15R,21S,24S,27S,33R)-31-ethyl-3,6,7,24,25-pentamethyl-9,21,27-tris(2-methylpropyl)-13-(oxan-4-ylmethyl)-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 LFYUBXYROZZFCJ-UXLSYRKHSA-N. The full InChI is InChI=1S/C51H86N10O11/c1-13-58-28-42(62)53-37(24-30(2)3)48(68)57(12)35(10)45(65)55-39(26-32(6)7)49(69)61-21-15-17-41(61)51(71)59(27-36-18-22-72-23-19-36)29-43(63)54-38(25-31(4)5)47(67)56(11)34(9)44(64)52-33(8)46(66)60-20-14-16-40(60)50(58)70/h30-41H,13-29H2,1-12H3,(H,52,64)(H,53,62)(H,54,63)(H,55,65)/t33-,34-,35-,37-,38?,39-,40+,41+/m0/s1.
What are the key properties of (3S,6S,15R,21S,24S,27S,33R)-31-ethyl-3,6,7,24,25-pentamethyl-9,21,27-tris(2-methylpropyl)-13-(oxan-4-ylmethyl)-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?
(3S,6S,15R,21S,24S,27S,33R)-31-ethyl-3,6,7,24,25-pentamethyl-9,21,27-tris(2-methylpropyl)-13-(oxan-4-ylmethyl)-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 1015.31 g/mol, XLogP of 0.88, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,15R,21S,24S,27S,33R)-31-ethyl-3,6,7,24,25-pentamethyl-9,21,27-tris(2-methylpropyl)-13-(oxan-4-ylmethyl)-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 166930116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).