(2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-hydroxy-2-methyl-6-oxohexyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone — IUPAC name, SMILES, InChIKey & properties

Name: (2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-hydroxy-2-methyl-6-oxohexyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-hydroxy-2-methyl-6-oxohexyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone

(2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-hydroxy-2-methyl-6-oxohexyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone (PubChem CID 159750728) has the molecular formula C69H121N9O15S and a molecular weight of 1348.84 g/mol. Its IUPAC name is (2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-hydroxy-2-methyl-6-oxohexyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone.

Molecular Properties

Compound Name	(2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-hydroxy-2-methyl-6-oxohexyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone
PubChem CID	159750728
Molecular Formula	C69H121N9O15S
Molecular Weight	1348.84 g/mol
Exact Mass	1347.87
IUPAC Name	(2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-hydroxy-2-methyl-6-oxohexyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone
SMILES	CC[C@H]1CC(=O)[C@@H]([C@H](O)[C@H](C)CCCC(=O)N2CCS(=O)(=O)CC2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)CC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O
InChI	InChI=1S/C69H121N9O15S/c1-25-49-37-56(81)60(61(83)45(14)27-26-28-57(82)78-29-31-94(92,93)32-30-78)77(24)69(91)59(44(12)13)76(23)67(89)53(35-41(6)7)74(21)68(90)58(43(10)11)75(22)63(85)47(16)70-62(84)46(15)36-54(79)51(33-39(2)3)73(20)66(88)50(42(8)9)38-55(80)52(34-40(4)5)72(19)64(86)48(17)71(18)65(49)87/h39-53,58-61,83H,25-38H2,1-24H3,(H,70,84)/t45-,46+,47+,48-,49+,50-,51-,52+,53-,58?,59-,60+,61-/m1/s1
InChIKey	CDYZZCHDEWNKMJ-KZPYQMSYSA-N
XLogP	5.00
TPSA	297.16 Å²
H-Bond Donors	2
H-Bond Acceptors	15
Rotatable Bonds	16
Heavy Atoms	94
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1348.84
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Analyze (2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-hydroxy-2-methyl-6-oxohexyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-hydroxy-2-methyl-6-oxohexyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone?

The IUPAC name of (2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-hydroxy-2-methyl-6-oxohexyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone (CID 159750728) is (2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-hydroxy-2-methyl-6-oxohexyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone.

What is the SMILES notation for (2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-hydroxy-2-methyl-6-oxohexyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone?

The canonical SMILES for (2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-hydroxy-2-methyl-6-oxohexyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone is CC[C@H]1CC(=O)[C@@H]([C@H](O)[C@H](C)CCCC(=O)N2CCS(=O)(=O)CC2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)CC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O.

What is the InChIKey of (2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-hydroxy-2-methyl-6-oxohexyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone?

The InChIKey is CDYZZCHDEWNKMJ-KZPYQMSYSA-N. The full InChI is InChI=1S/C69H121N9O15S/c1-25-49-37-56(81)60(61(83)45(14)27-26-28-57(82)78-29-31-94(92,93)32-30-78)77(24)69(91)59(44(12)13)76(23)67(89)53(35-41(6)7)74(21)68(90)58(43(10)11)75(22)63(85)47(16)70-62(84)46(15)36-54(79)51(33-39(2)3)73(20)66(88)50(42(8)9)38-55(80)52(34-40(4)5)72(19)64(86)48(17)71(18)65(49)87/h39-53,58-61,83H,25-38H2,1-24H3,(H,70,84)/t45-,46+,47+,48-,49+,50-,51-,52+,53-,58?,59-,60+,61-/m1/s1.

What are the key properties of (2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-hydroxy-2-methyl-6-oxohexyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone?

Where does this data come from?

All data for (2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-hydroxy-2-methyl-6-oxohexyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone is sourced from PubChem (CID 159750728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).