(14S,21S,24R)-24-benzyl-14-(cyclohexylmethyl)-21-[(1R)-1-hydroxyethyl]-7-methoxy-5-oxa-1,13,16,20,23,26,29,30-octazatricyclo[26.2.1.06,11]hentriaconta-6(11),7,9,28(31),29-pentaene-12,15,19,22,25-pentone

C39H52N8O8 — CID 135088687

IUPAC(14S,21S,24R)-24-benzyl-14-(cyclohexylmethyl)-21-[(1R)-1-hydroxyethyl]-7-methoxy-5-oxa-1,13,16,20,23,26,29,30-octazatricyclo[26.2.1.06,11]hentriaconta-6(11),7,9,28(31),29-pentaene-12,15,19,22,25-pentone
SMILESCOc1cccc2c1OCCCn1cc(nn1)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]([C@@H](C)O)NC(=O)CCNC(=O)[C@H](CC1CCCCC1)NC2=O
InChIInChI=1S/C39H52N8O8/c1-25(48)34-39(53)43-31(22-27-13-7-4-8-14-27)38(52)41-23-28-24-47(46-45-28)19-10-20-55-35-29(15-9-16-32(35)54-2)36(50)42-30(21-26-11-5-3-6-12-26)37(51)40-18-17-33(49)44-34/h4,7-9,13-16,24-26,30-31,34,48H,3,5-6,10-12,17-23H2,1-2H3,(H,40,51)(H,41,52)(H,42,50)(H,43,53)(H,44,49)/t25-,30+,31-,34+/m1/s1
InChIKeyHPDRWIDWGIWTLQ-CNEFXWEFSA-N
MW760.89 g/mol
LogP1.55
Rot. Bonds6

About (14S,21S,24R)-24-benzyl-14-(cyclohexylmethyl)-21-[(1R)-1-hydroxyethyl]-7-methoxy-5-oxa-1,13,16,20,23,26,29,30-octazatricyclo[26.2.1.06,11]hentriaconta-6(11),7,9,28(31),29-pentaene-12,15,19,22,25-pentone

(14S,21S,24R)-24-benzyl-14-(cyclohexylmethyl)-21-[(1R)-1-hydroxyethyl]-7-methoxy-5-oxa-1,13,16,20,23,26,29,30-octazatricyclo[26.2.1.06,11]hentriaconta-6(11),7,9,28(31),29-pentaene-12,15,19,22,25-pentone (PubChem CID 135088687) has the molecular formula C39H52N8O8 and a molecular weight of 760.89 g/mol. Its IUPAC name is (14S,21S,24R)-24-benzyl-14-(cyclohexylmethyl)-21-[(1R)-1-hydroxyethyl]-7-methoxy-5-oxa-1,13,16,20,23,26,29,30-octazatricyclo[26.2.1.06,11]hentriaconta-6(11),7,9,28(31),29-pentaene-12,15,19,22,25-pentone.

Molecular Properties

Compound Name(14S,21S,24R)-24-benzyl-14-(cyclohexylmethyl)-21-[(1R)-1-hydroxyethyl]-7-methoxy-5-oxa-1,13,16,20,23,26,29,30-octazatricyclo[26.2.1.06,11]hentriaconta-6(11),7,9,28(31),29-pentaene-12,15,19,22,25-pentone
PubChem CID135088687
Molecular FormulaC39H52N8O8
Molecular Weight760.89 g/mol
Exact Mass760.39
IUPAC Name(14S,21S,24R)-24-benzyl-14-(cyclohexylmethyl)-21-[(1R)-1-hydroxyethyl]-7-methoxy-5-oxa-1,13,16,20,23,26,29,30-octazatricyclo[26.2.1.06,11]hentriaconta-6(11),7,9,28(31),29-pentaene-12,15,19,22,25-pentone
SMILESCOc1cccc2c1OCCCn1cc(nn1)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]([C@@H](C)O)NC(=O)CCNC(=O)[C@H](CC1CCCCC1)NC2=O
InChIInChI=1S/C39H52N8O8/c1-25(48)34-39(53)43-31(22-27-13-7-4-8-14-27)38(52)41-23-28-24-47(46-45-28)19-10-20-55-35-29(15-9-16-32(35)54-2)36(50)42-30(21-26-11-5-3-6-12-26)37(51)40-18-17-33(49)44-34/h4,7-9,13-16,24-26,30-31,34,48H,3,5-6,10-12,17-23H2,1-2H3,(H,40,51)(H,41,52)(H,42,50)(H,43,53)(H,44,49)/t25-,30+,31-,34+/m1/s1
InChIKeyHPDRWIDWGIWTLQ-CNEFXWEFSA-N
XLogP1.55
TPSA214.90 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.89
LogP ≤ 51.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (14S,21S,24R)-24-benzyl-14-(cyclohexylmethyl)-21-[(1R)-1-hydroxyethyl]-7-methoxy-5-oxa-1,13,16,20,23,26,29,30-octazatricyclo[26.2.1.06,11]hentriaconta-6(11),7,9,28(31),29-pentaene-12,15,19,22,25-pentone with MolForge

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Related Compounds

(14S)-14-benzyl-19-[(2R)-2-hydroxypropanoyl]-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 131949584
(14S)-14-benzyl-19-(1H-imidazol-2-ylmethyl)-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 131888934
(14S)-14-benzyl-7-methoxy-19-[(2R)-oxolane-2-carbonyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 131916568
(14S)-14-benzyl-7-methoxy-19-[3-(2-oxoazepan-1-yl)propanoyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 131892235
(14S)-14-benzyl-7-methoxy-19-[2-(tetrazol-1-yl)acetyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 131896443
(14S)-14-benzyl-7-methoxy-19-[5-(methoxymethyl)thiophene-2-carbonyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 131936020
(14S)-14-benzyl-7-methoxy-19-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 131914125
(14S)-14-benzyl-7-methoxy-19-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 131893746
(14S)-14-benzyl-7-methoxy-19-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 131940157
(14S)-14-benzyl-19-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 131916509
(1S,21S,24S,27S)-21-benzyl-7-chloro-24-[(1R)-1-hydroxyethyl]-28-methyl-10-oxa-2,14,15,16,19,22,25,28-octazatetracyclo[25.2.1.114,17.04,9]hentriaconta-4(9),5,7,15,17(31)-pentaene-3,20,23,26-tetrone
CID 131913045
(14S,17S,20R)-20-benzyl-17-[(1R)-1-hydroxyethyl]-8-methyl-14-(2-methylsulfanylethyl)-5-oxa-1,13,16,19,22,25,26-heptazatricyclo[22.2.1.06,11]heptacosa-6(11),7,9,24(27),25-pentaene-12,15,18,21-tetrone
CID 135103075

Frequently Asked Questions

What is the IUPAC name of (14S,21S,24R)-24-benzyl-14-(cyclohexylmethyl)-21-[(1R)-1-hydroxyethyl]-7-methoxy-5-oxa-1,13,16,20,23,26,29,30-octazatricyclo[26.2.1.06,11]hentriaconta-6(11),7,9,28(31),29-pentaene-12,15,19,22,25-pentone?
The IUPAC name of (14S,21S,24R)-24-benzyl-14-(cyclohexylmethyl)-21-[(1R)-1-hydroxyethyl]-7-methoxy-5-oxa-1,13,16,20,23,26,29,30-octazatricyclo[26.2.1.06,11]hentriaconta-6(11),7,9,28(31),29-pentaene-12,15,19,22,25-pentone (CID 135088687) is (14S,21S,24R)-24-benzyl-14-(cyclohexylmethyl)-21-[(1R)-1-hydroxyethyl]-7-methoxy-5-oxa-1,13,16,20,23,26,29,30-octazatricyclo[26.2.1.06,11]hentriaconta-6(11),7,9,28(31),29-pentaene-12,15,19,22,25-pentone.
What is the SMILES notation for (14S,21S,24R)-24-benzyl-14-(cyclohexylmethyl)-21-[(1R)-1-hydroxyethyl]-7-methoxy-5-oxa-1,13,16,20,23,26,29,30-octazatricyclo[26.2.1.06,11]hentriaconta-6(11),7,9,28(31),29-pentaene-12,15,19,22,25-pentone?
The canonical SMILES for (14S,21S,24R)-24-benzyl-14-(cyclohexylmethyl)-21-[(1R)-1-hydroxyethyl]-7-methoxy-5-oxa-1,13,16,20,23,26,29,30-octazatricyclo[26.2.1.06,11]hentriaconta-6(11),7,9,28(31),29-pentaene-12,15,19,22,25-pentone is COc1cccc2c1OCCCn1cc(nn1)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]([C@@H](C)O)NC(=O)CCNC(=O)[C@H](CC1CCCCC1)NC2=O.
What is the InChIKey of (14S,21S,24R)-24-benzyl-14-(cyclohexylmethyl)-21-[(1R)-1-hydroxyethyl]-7-methoxy-5-oxa-1,13,16,20,23,26,29,30-octazatricyclo[26.2.1.06,11]hentriaconta-6(11),7,9,28(31),29-pentaene-12,15,19,22,25-pentone?
The InChIKey is HPDRWIDWGIWTLQ-CNEFXWEFSA-N. The full InChI is InChI=1S/C39H52N8O8/c1-25(48)34-39(53)43-31(22-27-13-7-4-8-14-27)38(52)41-23-28-24-47(46-45-28)19-10-20-55-35-29(15-9-16-32(35)54-2)36(50)42-30(21-26-11-5-3-6-12-26)37(51)40-18-17-33(49)44-34/h4,7-9,13-16,24-26,30-31,34,48H,3,5-6,10-12,17-23H2,1-2H3,(H,40,51)(H,41,52)(H,42,50)(H,43,53)(H,44,49)/t25-,30+,31-,34+/m1/s1.
What are the key properties of (14S,21S,24R)-24-benzyl-14-(cyclohexylmethyl)-21-[(1R)-1-hydroxyethyl]-7-methoxy-5-oxa-1,13,16,20,23,26,29,30-octazatricyclo[26.2.1.06,11]hentriaconta-6(11),7,9,28(31),29-pentaene-12,15,19,22,25-pentone?
(14S,21S,24R)-24-benzyl-14-(cyclohexylmethyl)-21-[(1R)-1-hydroxyethyl]-7-methoxy-5-oxa-1,13,16,20,23,26,29,30-octazatricyclo[26.2.1.06,11]hentriaconta-6(11),7,9,28(31),29-pentaene-12,15,19,22,25-pentone has a molecular weight of 760.89 g/mol, XLogP of 1.55, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (14S,21S,24R)-24-benzyl-14-(cyclohexylmethyl)-21-[(1R)-1-hydroxyethyl]-7-methoxy-5-oxa-1,13,16,20,23,26,29,30-octazatricyclo[26.2.1.06,11]hentriaconta-6(11),7,9,28(31),29-pentaene-12,15,19,22,25-pentone is sourced from PubChem (CID 135088687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).