(3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-9,27-bis(3-aminopropyl)-6,24-bis(2-methylpropyl)-3,21-bis[(4-phenylmethoxyphenyl)methyl]-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

C74H104N12O12 — CID 155510351

IUPAC(3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-9,27-bis(3-aminopropyl)-6,24-bis(2-methylpropyl)-3,21-bis[(4-phenylmethoxyphenyl)methyl]-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](Cc2ccc(OCc3ccccc3)cc2)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](Cc2ccc(OCc3ccccc3)cc2)NC1=O
InChIInChI=1S/C74H104N12O12/c1-45(2)39-57-67(89)81-59(41-49-27-31-53(32-28-49)97-43-51-19-11-9-12-20-51)73(95)85-37-17-25-61(85)69(91)84-64(48(7)8)72(94)78-56(24-16-36-76)66(88)80-58(40-46(3)4)68(90)82-60(42-50-29-33-54(34-30-50)98-44-52-21-13-10-14-22-52)74(96)86-38-18-26-62(86)70(92)83-63(47(5)6)71(93)77-55(23-15-35-75)65(87)79-57/h9-14,19-22,27-34,45-48,55-64H,15-18,23-26,35-44,75-76H2,1-8H3,(H,77,93)(H,78,94)(H,79,87)(H,80,88)(H,81,89)(H,82,90)(H,83,92)(H,84,91)/t55-,56+,57-,58-,59+,60+,61-,62-,63+,64-/m0/s1
InChIKeyCAZBHBZZXXJIJY-CHVGBBDTSA-N
MW1353.72 g/mol
LogP4.39
Rot. Bonds22

About (3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-9,27-bis(3-aminopropyl)-6,24-bis(2-methylpropyl)-3,21-bis[(4-phenylmethoxyphenyl)methyl]-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)-9,27-bis(3-aminopropyl)-6,24-bis(2-methylpropyl)-3,21-bis[(4-phenylmethoxyphenyl)methyl]-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 155510351) has the molecular formula C74H104N12O12 and a molecular weight of 1353.72 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-9,27-bis(3-aminopropyl)-6,24-bis(2-methylpropyl)-3,21-bis[(4-phenylmethoxyphenyl)methyl]-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)-9,27-bis(3-aminopropyl)-6,24-bis(2-methylpropyl)-3,21-bis[(4-phenylmethoxyphenyl)methyl]-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 CID155510351
Molecular FormulaC74H104N12O12
Molecular Weight1353.72 g/mol
Exact Mass1352.79
IUPAC Name(3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-9,27-bis(3-aminopropyl)-6,24-bis(2-methylpropyl)-3,21-bis[(4-phenylmethoxyphenyl)methyl]-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](Cc2ccc(OCc3ccccc3)cc2)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](Cc2ccc(OCc3ccccc3)cc2)NC1=O
InChIInChI=1S/C74H104N12O12/c1-45(2)39-57-67(89)81-59(41-49-27-31-53(32-28-49)97-43-51-19-11-9-12-20-51)73(95)85-37-17-25-61(85)69(91)84-64(48(7)8)72(94)78-56(24-16-36-76)66(88)80-58(40-46(3)4)68(90)82-60(42-50-29-33-54(34-30-50)98-44-52-21-13-10-14-22-52)74(96)86-38-18-26-62(86)70(92)83-63(47(5)6)71(93)77-55(23-15-35-75)65(87)79-57/h9-14,19-22,27-34,45-48,55-64H,15-18,23-26,35-44,75-76H2,1-8H3,(H,77,93)(H,78,94)(H,79,87)(H,80,88)(H,81,89)(H,82,90)(H,83,92)(H,84,91)/t55-,56+,57-,58-,59+,60+,61-,62-,63+,64-/m0/s1
InChIKeyCAZBHBZZXXJIJY-CHVGBBDTSA-N
XLogP4.39
TPSA343.92 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001353.72
LogP ≤ 54.39
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Analyze (3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-9,27-bis(3-aminopropyl)-6,24-bis(2-methylpropyl)-3,21-bis[(4-phenylmethoxyphenyl)methyl]-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

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-9,27-bis(3-aminopropyl)-6,24-bis(2-methylpropyl)-3,21-bis[(4-phenylmethoxyphenyl)methyl]-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)-9,27-bis(3-aminopropyl)-6,24-bis(2-methylpropyl)-3,21-bis[(4-phenylmethoxyphenyl)methyl]-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 155510351) is (3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-9,27-bis(3-aminopropyl)-6,24-bis(2-methylpropyl)-3,21-bis[(4-phenylmethoxyphenyl)methyl]-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)-9,27-bis(3-aminopropyl)-6,24-bis(2-methylpropyl)-3,21-bis[(4-phenylmethoxyphenyl)methyl]-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)-9,27-bis(3-aminopropyl)-6,24-bis(2-methylpropyl)-3,21-bis[(4-phenylmethoxyphenyl)methyl]-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](Cc2ccc(OCc3ccccc3)cc2)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](Cc2ccc(OCc3ccccc3)cc2)NC1=O.
What is the InChIKey of (3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-9,27-bis(3-aminopropyl)-6,24-bis(2-methylpropyl)-3,21-bis[(4-phenylmethoxyphenyl)methyl]-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 CAZBHBZZXXJIJY-CHVGBBDTSA-N. The full InChI is InChI=1S/C74H104N12O12/c1-45(2)39-57-67(89)81-59(41-49-27-31-53(32-28-49)97-43-51-19-11-9-12-20-51)73(95)85-37-17-25-61(85)69(91)84-64(48(7)8)72(94)78-56(24-16-36-76)66(88)80-58(40-46(3)4)68(90)82-60(42-50-29-33-54(34-30-50)98-44-52-21-13-10-14-22-52)74(96)86-38-18-26-62(86)70(92)83-63(47(5)6)71(93)77-55(23-15-35-75)65(87)79-57/h9-14,19-22,27-34,45-48,55-64H,15-18,23-26,35-44,75-76H2,1-8H3,(H,77,93)(H,78,94)(H,79,87)(H,80,88)(H,81,89)(H,82,90)(H,83,92)(H,84,91)/t55-,56+,57-,58-,59+,60+,61-,62-,63+,64-/m0/s1.
What are the key properties of (3R,6S,9S,12S,15S,21R,24S,27R,30S,33S)-9,27-bis(3-aminopropyl)-6,24-bis(2-methylpropyl)-3,21-bis[(4-phenylmethoxyphenyl)methyl]-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)-9,27-bis(3-aminopropyl)-6,24-bis(2-methylpropyl)-3,21-bis[(4-phenylmethoxyphenyl)methyl]-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 1353.72 g/mol, XLogP of 4.39, 22 rotatable bonds, 10 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)-9,27-bis(3-aminopropyl)-6,24-bis(2-methylpropyl)-3,21-bis[(4-phenylmethoxyphenyl)methyl]-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 155510351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).