(2R,5R,9R,12S,18S,21S,24R,25R,28S,31R)-9,21,31-tribenzyl-2-ethyl-10,19,24,25,32-pentamethyl-18,28-di(propan-2-yl)-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone

C60H79N9O9S2 — CID 139583795

IUPAC(2R,5R,9R,12S,18S,21S,24R,25R,28S,31R)-9,21,31-tribenzyl-2-ethyl-10,19,24,25,32-pentamethyl-18,28-di(propan-2-yl)-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone
SMILESCC[C@H]1NC(=O)[C@@H]2CSC(=N2)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)C2CSC1=N2
InChIInChI=1S/C60H79N9O9S2/c1-11-42-54-64-44(34-79-54)56(73)66(8)46(30-39-22-15-12-16-23-39)52(71)65-49(35(2)3)53(72)61-38(7)37(6)60(77)78-48(32-41-26-19-14-20-27-41)58(75)68(10)50(36(4)5)59(76)69-29-21-28-45(69)57(74)67(9)47(31-40-24-17-13-18-25-40)55-63-43(33-80-55)51(70)62-42/h12-20,22-27,35-38,42-50H,11,21,28-34H2,1-10H3,(H,61,72)(H,62,70)(H,65,71)/t37-,38-,42-,43+,44?,45+,46-,47-,48+,49+,50+/m1/s1
InChIKeyOMAHHNNQYKBGML-XCCIRJLLSA-N
MW1134.48 g/mol
LogP4.97
Rot. Bonds9

About (2R,5R,9R,12S,18S,21S,24R,25R,28S,31R)-9,21,31-tribenzyl-2-ethyl-10,19,24,25,32-pentamethyl-18,28-di(propan-2-yl)-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone

(2R,5R,9R,12S,18S,21S,24R,25R,28S,31R)-9,21,31-tribenzyl-2-ethyl-10,19,24,25,32-pentamethyl-18,28-di(propan-2-yl)-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone (PubChem CID 139583795) has the molecular formula C60H79N9O9S2 and a molecular weight of 1134.48 g/mol. Its IUPAC name is (2R,5R,9R,12S,18S,21S,24R,25R,28S,31R)-9,21,31-tribenzyl-2-ethyl-10,19,24,25,32-pentamethyl-18,28-di(propan-2-yl)-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone.

Molecular Properties

Compound Name(2R,5R,9R,12S,18S,21S,24R,25R,28S,31R)-9,21,31-tribenzyl-2-ethyl-10,19,24,25,32-pentamethyl-18,28-di(propan-2-yl)-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone
PubChem CID139583795
Molecular FormulaC60H79N9O9S2
Molecular Weight1134.48 g/mol
Exact Mass1133.54
IUPAC Name(2R,5R,9R,12S,18S,21S,24R,25R,28S,31R)-9,21,31-tribenzyl-2-ethyl-10,19,24,25,32-pentamethyl-18,28-di(propan-2-yl)-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone
SMILESCC[C@H]1NC(=O)[C@@H]2CSC(=N2)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)C2CSC1=N2
InChIInChI=1S/C60H79N9O9S2/c1-11-42-54-64-44(34-79-54)56(73)66(8)46(30-39-22-15-12-16-23-39)52(71)65-49(35(2)3)53(72)61-38(7)37(6)60(77)78-48(32-41-26-19-14-20-27-41)58(75)68(10)50(36(4)5)59(76)69-29-21-28-45(69)57(74)67(9)47(31-40-24-17-13-18-25-40)55-63-43(33-80-55)51(70)62-42/h12-20,22-27,35-38,42-50H,11,21,28-34H2,1-10H3,(H,61,72)(H,62,70)(H,65,71)/t37-,38-,42-,43+,44?,45+,46-,47-,48+,49+,50+/m1/s1
InChIKeyOMAHHNNQYKBGML-XCCIRJLLSA-N
XLogP4.97
TPSA219.56 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001134.48
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze (2R,5R,9R,12S,18S,21S,24R,25R,28S,31R)-9,21,31-tribenzyl-2-ethyl-10,19,24,25,32-pentamethyl-18,28-di(propan-2-yl)-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone with MolForge

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Related Compounds

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CID 50925608
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CID 3481243
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CID 164627299
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(3S,6S,12R,15S,18S,24S,27R,28R,31S)-24-benzyl-13,27-dimethyl-3-[(2R)-1-phenylpropan-2-yl]-12,15-di(propan-2-yl)-28-propyl-16,25-dioxa-1,4,10,13,22,29-hexazatetracyclo[29.3.0.06,10.018,22]tetratriacontane-2,5,11,14,17,23,26,30-octone
CID 10486059
(2S,8S,14S,17S,20R)-14-benzyl-5-[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-2,17-di(propan-2-yl)-22-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.08,12]tricos-1(23)-ene-4,7,13,16,19-pentone
CID 162944045
14-benzyl-5-[1-(2-methylbut-3-en-2-yloxy)ethyl]-2,17-di(propan-2-yl)-22-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.08,12]tricos-1(23)-ene-4,7,13,16,19-pentone
CID 74348993
(2S,8S,15S,18S,22R,25S,26R)-8,15-dibenzyl-26-methyl-22-propan-2-yl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),11,14(30),21(29)-tetraene-7,10,17,24-tetrone
CID 163187961
(2S,5S,8S,14S,17S,23S,26S,29R)-23-benzyl-5,26-bis[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-2,14-di(propan-2-yl)-31-thia-3,6,12,15,21,24,27,32-octazatetracyclo[27.2.1.08,12.017,21]dotriacont-1(32)-ene-4,7,13,16,22,25,28-heptone
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(9S,13R,16S)-3-benzyl-7,12,12,16-tetramethyl-13-pent-4-ynyl-6,9,19-tri(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
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Frequently Asked Questions

What is the IUPAC name of (2R,5R,9R,12S,18S,21S,24R,25R,28S,31R)-9,21,31-tribenzyl-2-ethyl-10,19,24,25,32-pentamethyl-18,28-di(propan-2-yl)-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone?
The IUPAC name of (2R,5R,9R,12S,18S,21S,24R,25R,28S,31R)-9,21,31-tribenzyl-2-ethyl-10,19,24,25,32-pentamethyl-18,28-di(propan-2-yl)-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone (CID 139583795) is (2R,5R,9R,12S,18S,21S,24R,25R,28S,31R)-9,21,31-tribenzyl-2-ethyl-10,19,24,25,32-pentamethyl-18,28-di(propan-2-yl)-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone.
What is the SMILES notation for (2R,5R,9R,12S,18S,21S,24R,25R,28S,31R)-9,21,31-tribenzyl-2-ethyl-10,19,24,25,32-pentamethyl-18,28-di(propan-2-yl)-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone?
The canonical SMILES for (2R,5R,9R,12S,18S,21S,24R,25R,28S,31R)-9,21,31-tribenzyl-2-ethyl-10,19,24,25,32-pentamethyl-18,28-di(propan-2-yl)-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone is CC[C@H]1NC(=O)[C@@H]2CSC(=N2)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)C2CSC1=N2.
What is the InChIKey of (2R,5R,9R,12S,18S,21S,24R,25R,28S,31R)-9,21,31-tribenzyl-2-ethyl-10,19,24,25,32-pentamethyl-18,28-di(propan-2-yl)-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone?
The InChIKey is OMAHHNNQYKBGML-XCCIRJLLSA-N. The full InChI is InChI=1S/C60H79N9O9S2/c1-11-42-54-64-44(34-79-54)56(73)66(8)46(30-39-22-15-12-16-23-39)52(71)65-49(35(2)3)53(72)61-38(7)37(6)60(77)78-48(32-41-26-19-14-20-27-41)58(75)68(10)50(36(4)5)59(76)69-29-21-28-45(69)57(74)67(9)47(31-40-24-17-13-18-25-40)55-63-43(33-80-55)51(70)62-42/h12-20,22-27,35-38,42-50H,11,21,28-34H2,1-10H3,(H,61,72)(H,62,70)(H,65,71)/t37-,38-,42-,43+,44?,45+,46-,47-,48+,49+,50+/m1/s1.
What are the key properties of (2R,5R,9R,12S,18S,21S,24R,25R,28S,31R)-9,21,31-tribenzyl-2-ethyl-10,19,24,25,32-pentamethyl-18,28-di(propan-2-yl)-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone?
(2R,5R,9R,12S,18S,21S,24R,25R,28S,31R)-9,21,31-tribenzyl-2-ethyl-10,19,24,25,32-pentamethyl-18,28-di(propan-2-yl)-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone has a molecular weight of 1134.48 g/mol, XLogP of 4.97, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,9R,12S,18S,21S,24R,25R,28S,31R)-9,21,31-tribenzyl-2-ethyl-10,19,24,25,32-pentamethyl-18,28-di(propan-2-yl)-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone is sourced from PubChem (CID 139583795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).