(3S,6R,9S,12R,15S,21S,24R,30R,33S)-9,12-bis[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-1,4,7,13,19,22,31,34-octamethyl-3,6,21,24,30,33-hexa(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone

C67H111N13O12 — CID 170988200

IUPAC(3S,6R,9S,12R,15S,21S,24R,30R,33S)-9,12-bis[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-1,4,7,13,19,22,31,34-octamethyl-3,6,21,24,30,33-hexa(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@@H](C)CC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)NC(=O)CNC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O
InChIInChI=1S/C67H111N13O12/c1-25-42(15)52-63(88)78(22)57(41(13)14)67(92)79(23)55(39(9)10)65(90)74(18)35-50(83)75(19)56(40(11)12)66(91)76(20)53(37(5)6)59(84)69-33-48(81)71-51(36(3)4)62(87)77(21)54(38(7)8)64(89)73(17)34-49(82)70-47(31-44-32-68-46-30-28-27-29-45(44)46)61(86)80(24)58(43(16)26-2)60(85)72-52/h27-30,32,36-43,47,51-58,68H,25-26,31,33-35H2,1-24H3,(H,69,84)(H,70,82)(H,71,81)(H,72,85)/t42-,43-,47-,51+,52-,53+,54-,55-,56-,57+,58+/m0/s1
InChIKeyBSACDJBYKAOUPT-NJZKSDOSSA-N
MW1290.70 g/mol
LogP3.20
Rot. Bonds12

About (3S,6R,9S,12R,15S,21S,24R,30R,33S)-9,12-bis[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-1,4,7,13,19,22,31,34-octamethyl-3,6,21,24,30,33-hexa(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone

(3S,6R,9S,12R,15S,21S,24R,30R,33S)-9,12-bis[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-1,4,7,13,19,22,31,34-octamethyl-3,6,21,24,30,33-hexa(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone (PubChem CID 170988200) has the molecular formula C67H111N13O12 and a molecular weight of 1290.70 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,21S,24R,30R,33S)-9,12-bis[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-1,4,7,13,19,22,31,34-octamethyl-3,6,21,24,30,33-hexa(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone.

Molecular Properties

Compound Name(3S,6R,9S,12R,15S,21S,24R,30R,33S)-9,12-bis[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-1,4,7,13,19,22,31,34-octamethyl-3,6,21,24,30,33-hexa(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
PubChem CID170988200
Molecular FormulaC67H111N13O12
Molecular Weight1290.70 g/mol
Exact Mass1289.85
IUPAC Name(3S,6R,9S,12R,15S,21S,24R,30R,33S)-9,12-bis[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-1,4,7,13,19,22,31,34-octamethyl-3,6,21,24,30,33-hexa(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@@H](C)CC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)NC(=O)CNC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O
InChIInChI=1S/C67H111N13O12/c1-25-42(15)52-63(88)78(22)57(41(13)14)67(92)79(23)55(39(9)10)65(90)74(18)35-50(83)75(19)56(40(11)12)66(91)76(20)53(37(5)6)59(84)69-33-48(81)71-51(36(3)4)62(87)77(21)54(38(7)8)64(89)73(17)34-49(82)70-47(31-44-32-68-46-30-28-27-29-45(44)46)61(86)80(24)58(43(16)26-2)60(85)72-52/h27-30,32,36-43,47,51-58,68H,25-26,31,33-35H2,1-24H3,(H,69,84)(H,70,82)(H,71,81)(H,72,85)/t42-,43-,47-,51+,52-,53+,54-,55-,56-,57+,58+/m0/s1
InChIKeyBSACDJBYKAOUPT-NJZKSDOSSA-N
XLogP3.20
TPSA294.67 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001290.70
LogP ≤ 53.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (3S,6R,9S,12R,15S,21S,24R,30R,33S)-9,12-bis[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-1,4,7,13,19,22,31,34-octamethyl-3,6,21,24,30,33-hexa(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone with MolForge

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Related Compounds

(3S,6S,9S)-3-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-9-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 24853752
2-[(8S,11S,14R)-17-butan-2-yl-8-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
CID 163061673
3,12-di(butan-2-yl)-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-24-propan-2-yl-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone
CID 75149070
6-butan-2-yl-18-(1H-indol-3-ylmethyl)-9,12-dimethyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 85262850
(3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-6-[(2S)-butan-2-yl]-42-[(2R)-butan-2-yl]-18,24-bis[(1S)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36-tetra(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclodotetracontane-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecone
CID 163064902
(3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-6-[(2R)-butan-2-yl]-18,24-bis[(1R)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36,42-penta(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclodotetracontane-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecone
CID 54586935
2-[(3R,6R,9S,12R,15S)-9-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid
CID 10651376
2-[(5R)-11-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-5-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 144882697
9-[hydroxy-(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-15-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 11578541
2-[(2R,8R,11S,14R)-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 10626877
(3S,6R,9S,12S,15S,18R,20R)-3,9-dibenzyl-20-hydroxy-6-(1H-indol-3-ylmethyl)-12,15-di(propan-2-yl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 175738863
(3R,6R,9R,12S,15R,18R)-9,12-bis[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-15-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 163104995

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S,21S,24R,30R,33S)-9,12-bis[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-1,4,7,13,19,22,31,34-octamethyl-3,6,21,24,30,33-hexa(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone?
The IUPAC name of (3S,6R,9S,12R,15S,21S,24R,30R,33S)-9,12-bis[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-1,4,7,13,19,22,31,34-octamethyl-3,6,21,24,30,33-hexa(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone (CID 170988200) is (3S,6R,9S,12R,15S,21S,24R,30R,33S)-9,12-bis[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-1,4,7,13,19,22,31,34-octamethyl-3,6,21,24,30,33-hexa(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone.
What is the SMILES notation for (3S,6R,9S,12R,15S,21S,24R,30R,33S)-9,12-bis[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-1,4,7,13,19,22,31,34-octamethyl-3,6,21,24,30,33-hexa(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone?
The canonical SMILES for (3S,6R,9S,12R,15S,21S,24R,30R,33S)-9,12-bis[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-1,4,7,13,19,22,31,34-octamethyl-3,6,21,24,30,33-hexa(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone is CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@@H](C)CC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)NC(=O)CNC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O.
What is the InChIKey of (3S,6R,9S,12R,15S,21S,24R,30R,33S)-9,12-bis[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-1,4,7,13,19,22,31,34-octamethyl-3,6,21,24,30,33-hexa(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone?
The InChIKey is BSACDJBYKAOUPT-NJZKSDOSSA-N. The full InChI is InChI=1S/C67H111N13O12/c1-25-42(15)52-63(88)78(22)57(41(13)14)67(92)79(23)55(39(9)10)65(90)74(18)35-50(83)75(19)56(40(11)12)66(91)76(20)53(37(5)6)59(84)69-33-48(81)71-51(36(3)4)62(87)77(21)54(38(7)8)64(89)73(17)34-49(82)70-47(31-44-32-68-46-30-28-27-29-45(44)46)61(86)80(24)58(43(16)26-2)60(85)72-52/h27-30,32,36-43,47,51-58,68H,25-26,31,33-35H2,1-24H3,(H,69,84)(H,70,82)(H,71,81)(H,72,85)/t42-,43-,47-,51+,52-,53+,54-,55-,56-,57+,58+/m0/s1.
What are the key properties of (3S,6R,9S,12R,15S,21S,24R,30R,33S)-9,12-bis[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-1,4,7,13,19,22,31,34-octamethyl-3,6,21,24,30,33-hexa(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone?
(3S,6R,9S,12R,15S,21S,24R,30R,33S)-9,12-bis[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-1,4,7,13,19,22,31,34-octamethyl-3,6,21,24,30,33-hexa(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone has a molecular weight of 1290.70 g/mol, XLogP of 3.20, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12R,15S,21S,24R,30R,33S)-9,12-bis[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-1,4,7,13,19,22,31,34-octamethyl-3,6,21,24,30,33-hexa(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone is sourced from PubChem (CID 170988200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).