(4S,7S,17S,20S)-4,17-bis[(2S)-butan-2-yl]-7-[(1R)-1-hydroxyethyl]-20-(hydroxymethyl)-12,25-dithia-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),11(28),13,24(27)-tetraene-2,5,8,15,18,21-hexone

C29H42N8O8S2 — CID 15548857

IUPAC(4S,7S,17S,20S)-4,17-bis[(2S)-butan-2-yl]-7-[(1R)-1-hydroxyethyl]-20-(hydroxymethyl)-12,25-dithia-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),11(28),13,24(27)-tetraene-2,5,8,15,18,21-hexone
SMILESCC[C@H](C)[C@@H]1NC(=O)c2csc(n2)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)c2csc(n2)CNC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C29H42N8O8S2/c1-6-13(3)21-28(44)34-16(10-38)24(40)30-8-19-32-18(11-46-19)26(42)36-22(14(4)7-2)29(45)37-23(15(5)39)27(43)31-9-20-33-17(12-47-20)25(41)35-21/h11-16,21-23,38-39H,6-10H2,1-5H3,(H,30,40)(H,31,43)(H,34,44)(H,35,41)(H,36,42)(H,37,45)/t13-,14-,15+,16-,21-,22-,23-/m0/s1
InChIKeyNLYNMCSBRPXXBO-UILMQVEFSA-N
MW694.84 g/mol
LogP-0.82
Rot. Bonds6

About (4S,7S,17S,20S)-4,17-bis[(2S)-butan-2-yl]-7-[(1R)-1-hydroxyethyl]-20-(hydroxymethyl)-12,25-dithia-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),11(28),13,24(27)-tetraene-2,5,8,15,18,21-hexone

(4S,7S,17S,20S)-4,17-bis[(2S)-butan-2-yl]-7-[(1R)-1-hydroxyethyl]-20-(hydroxymethyl)-12,25-dithia-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),11(28),13,24(27)-tetraene-2,5,8,15,18,21-hexone (PubChem CID 15548857) has the molecular formula C29H42N8O8S2 and a molecular weight of 694.84 g/mol. Its IUPAC name is (4S,7S,17S,20S)-4,17-bis[(2S)-butan-2-yl]-7-[(1R)-1-hydroxyethyl]-20-(hydroxymethyl)-12,25-dithia-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),11(28),13,24(27)-tetraene-2,5,8,15,18,21-hexone.

Molecular Properties

Compound Name(4S,7S,17S,20S)-4,17-bis[(2S)-butan-2-yl]-7-[(1R)-1-hydroxyethyl]-20-(hydroxymethyl)-12,25-dithia-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),11(28),13,24(27)-tetraene-2,5,8,15,18,21-hexone
PubChem CID15548857
Molecular FormulaC29H42N8O8S2
Molecular Weight694.84 g/mol
Exact Mass694.26
IUPAC Name(4S,7S,17S,20S)-4,17-bis[(2S)-butan-2-yl]-7-[(1R)-1-hydroxyethyl]-20-(hydroxymethyl)-12,25-dithia-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),11(28),13,24(27)-tetraene-2,5,8,15,18,21-hexone
SMILESCC[C@H](C)[C@@H]1NC(=O)c2csc(n2)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)c2csc(n2)CNC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C29H42N8O8S2/c1-6-13(3)21-28(44)34-16(10-38)24(40)30-8-19-32-18(11-46-19)26(42)36-22(14(4)7-2)29(45)37-23(15(5)39)27(43)31-9-20-33-17(12-47-20)25(41)35-21/h11-16,21-23,38-39H,6-10H2,1-5H3,(H,30,40)(H,31,43)(H,34,44)(H,35,41)(H,36,42)(H,37,45)/t13-,14-,15+,16-,21-,22-,23-/m0/s1
InChIKeyNLYNMCSBRPXXBO-UILMQVEFSA-N
XLogP-0.82
TPSA240.84 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.84
LogP ≤ 5-0.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze (4S,7S,17S,20S)-4,17-bis[(2S)-butan-2-yl]-7-[(1R)-1-hydroxyethyl]-20-(hydroxymethyl)-12,25-dithia-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),11(28),13,24(27)-tetraene-2,5,8,15,18,21-hexone with MolForge

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Related Compounds

(4S,7S,17S,20S)-4,17-di(butan-2-yl)-7,20-bis[(1R)-1-hydroxyethyl]-12,25-dithia-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),11(28),13,24(27)-tetraene-2,5,8,15,18,21-hexone
CID 101172531
(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S)-33-benzyl-21-[(2S)-butan-2-yl]-12,27-bis[(1R)-1-hydroxyethyl]-3,6,9,18,30-pentakis(hydroxymethyl)-15,24-bis[(4-hydroxyphenyl)methyl]-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 177381679
3,9-di(butan-2-yl)-6,12-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 139291189
(1S,4R,14S,17S,20R)-17-benzyl-4-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-20-methyl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-5(22),7,18(21)-triene-2,9,12,15-tetrone
CID 156580602
15-benzyl-6-butan-2-yl-9-(1-hydroxyethyl)-3-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 73108759
(11S,14S)-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-11-(2-methylpropyl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone
CID 101220586
(6R,9R,12S,15S,18R,19R)-12-[(2R)-butan-2-yl]-19-hexyl-6-[(1S)-1-hydroxyethyl]-9-(hydroxymethyl)-18-methyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
CID 508508
(3S,6S)-3,6-bis[(2R)-butan-2-yl]piperazine-2,5-dione
CID 7076241
(4S,11R,14R,17R)-17-[(2S)-butan-2-yl]-14-(hydroxymethyl)-4,11-dimethyl-12-sulfanylidene-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
CID 10918220
(3R)-3-butan-2-ylpiperazine-2,5-dione
CID 77105669
(3R)-3-[(2S)-butan-2-yl]piperazine-2,5-dione
CID 129365875
(1R,8R,11S,14R,21R,24S)-8-benzyl-11,24-bis[(1S)-1-hydroxyethyl]-21-(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octazatetracyclo[12.12.4.14,7.117,20]dotriaconta-4,7(32),17,20(31)-tetraene-3,10,13,16,23,26-hexone
CID 10653061

Frequently Asked Questions

What is the IUPAC name of (4S,7S,17S,20S)-4,17-bis[(2S)-butan-2-yl]-7-[(1R)-1-hydroxyethyl]-20-(hydroxymethyl)-12,25-dithia-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),11(28),13,24(27)-tetraene-2,5,8,15,18,21-hexone?
The IUPAC name of (4S,7S,17S,20S)-4,17-bis[(2S)-butan-2-yl]-7-[(1R)-1-hydroxyethyl]-20-(hydroxymethyl)-12,25-dithia-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),11(28),13,24(27)-tetraene-2,5,8,15,18,21-hexone (CID 15548857) is (4S,7S,17S,20S)-4,17-bis[(2S)-butan-2-yl]-7-[(1R)-1-hydroxyethyl]-20-(hydroxymethyl)-12,25-dithia-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),11(28),13,24(27)-tetraene-2,5,8,15,18,21-hexone.
What is the SMILES notation for (4S,7S,17S,20S)-4,17-bis[(2S)-butan-2-yl]-7-[(1R)-1-hydroxyethyl]-20-(hydroxymethyl)-12,25-dithia-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),11(28),13,24(27)-tetraene-2,5,8,15,18,21-hexone?
The canonical SMILES for (4S,7S,17S,20S)-4,17-bis[(2S)-butan-2-yl]-7-[(1R)-1-hydroxyethyl]-20-(hydroxymethyl)-12,25-dithia-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),11(28),13,24(27)-tetraene-2,5,8,15,18,21-hexone is CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)c2csc(n2)CNC(=O)[C@H](CO)NC1=O.
What is the InChIKey of (4S,7S,17S,20S)-4,17-bis[(2S)-butan-2-yl]-7-[(1R)-1-hydroxyethyl]-20-(hydroxymethyl)-12,25-dithia-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),11(28),13,24(27)-tetraene-2,5,8,15,18,21-hexone?
The InChIKey is NLYNMCSBRPXXBO-UILMQVEFSA-N. The full InChI is InChI=1S/C29H42N8O8S2/c1-6-13(3)21-28(44)34-16(10-38)24(40)30-8-19-32-18(11-46-19)26(42)36-22(14(4)7-2)29(45)37-23(15(5)39)27(43)31-9-20-33-17(12-47-20)25(41)35-21/h11-16,21-23,38-39H,6-10H2,1-5H3,(H,30,40)(H,31,43)(H,34,44)(H,35,41)(H,36,42)(H,37,45)/t13-,14-,15+,16-,21-,22-,23-/m0/s1.
What are the key properties of (4S,7S,17S,20S)-4,17-bis[(2S)-butan-2-yl]-7-[(1R)-1-hydroxyethyl]-20-(hydroxymethyl)-12,25-dithia-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),11(28),13,24(27)-tetraene-2,5,8,15,18,21-hexone?
(4S,7S,17S,20S)-4,17-bis[(2S)-butan-2-yl]-7-[(1R)-1-hydroxyethyl]-20-(hydroxymethyl)-12,25-dithia-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),11(28),13,24(27)-tetraene-2,5,8,15,18,21-hexone has a molecular weight of 694.84 g/mol, XLogP of -0.82, 6 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,17S,20S)-4,17-bis[(2S)-butan-2-yl]-7-[(1R)-1-hydroxyethyl]-20-(hydroxymethyl)-12,25-dithia-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),11(28),13,24(27)-tetraene-2,5,8,15,18,21-hexone is sourced from PubChem (CID 15548857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).