(3S,6S,18S,21S,24S,27S,30S,33S,36S,39S,42S)-36-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-6-tert-butyl-3,27-bis[(4-hydroxycyclohexyl)methyl]-21,39-bis[(1R)-1-hydroxyethyl]-30-methyl-2,5,8,14,20,23,26,29,32,35,38,41-dodecaoxo-24,33-dipropyl-10-oxa-1,4,7,13,19,22,25,28,31,34,37,40-dodecazabicyclo[40.3.0]pentatetracontane-18-carboxamide

C70H119N15O18 — CID 170518983

About (3S,6S,18S,21S,24S,27S,30S,33S,36S,39S,42S)-36-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-6-tert-butyl-3,27-bis[(4-hydroxycyclohexyl)methyl]-21,39-bis[(1R)-1-hydroxyethyl]-30-methyl-2,5,8,14,20,23,26,29,32,35,38,41-dodecaoxo-24,33-dipropyl-10-oxa-1,4,7,13,19,22,25,28,31,34,37,40-dodecazabicyclo[40.3.0]pentatetracontane-18-carboxamide

(3S,6S,18S,21S,24S,27S,30S,33S,36S,39S,42S)-36-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-6-tert-butyl-3,27-bis[(4-hydroxycyclohexyl)methyl]-21,39-bis[(1R)-1-hydroxyethyl]-30-methyl-2,5,8,14,20,23,26,29,32,35,38,41-dodecaoxo-24,33-dipropyl-10-oxa-1,4,7,13,19,22,25,28,31,34,37,40-dodecazabicyclo[40.3.0]pentatetracontane-18-carboxamide (PubChem CID 170518983) has the molecular formula C70H119N15O18 and a molecular weight of 1458.81 g/mol. Its IUPAC name is (3S,6S,18S,21S,24S,27S,30S,33S,36S,39S,42S)-36-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-6-tert-butyl-3,27-bis[(4-hydroxycyclohexyl)methyl]-21,39-bis[(1R)-1-hydroxyethyl]-30-methyl-2,5,8,14,20,23,26,29,32,35,38,41-dodecaoxo-24,33-dipropyl-10-oxa-1,4,7,13,19,22,25,28,31,34,37,40-dodecazabicyclo[40.3.0]pentatetracontane-18-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,18S,21S,24S,27S,30S,33S,36S,39S,42S)-36-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-6-tert-butyl-3,27-bis[(4-hydroxycyclohexyl)methyl]-21,39-bis[(1R)-1-hydroxyethyl]-30-methyl-2,5,8,14,20,23,26,29,32,35,38,41-dodecaoxo-24,33-dipropyl-10-oxa-1,4,7,13,19,22,25,28,31,34,37,40-dodecazabicyclo[40.3.0]pentatetracontane-18-carboxamide
• PubChem CID: 170518983
• Molecular Formula: C70H119N15O18
• Molecular Weight: 1458.81 g/mol
• Exact Mass: 1457.89
• IUPAC Name: (3S,6S,18S,21S,24S,27S,30S,33S,36S,39S,42S)-36-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-6-tert-butyl-3,27-bis[(4-hydroxycyclohexyl)methyl]-21,39-bis[(1R)-1-hydroxyethyl]-30-methyl-2,5,8,14,20,23,26,29,32,35,38,41-dodecaoxo-24,33-dipropyl-10-oxa-1,4,7,13,19,22,25,28,31,34,37,40-dodecazabicyclo[40.3.0]pentatetracontane-18-carboxamide
• SMILES: CCC[C@@H]1NC(=O)[C@H](CC2CNC3NCCCC23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2CCC(O)CC2)NC(=O)[C@H](C(C)(C)C)NC(=O)COCCNC(=O)CCC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC)NC(=O)[C@H](CC2CCC(O)CC2)NC(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C70H119N15O18/c1-9-14-47-61(94)75-37(3)60(93)79-49(32-40-20-24-43(88)25-21-40)63(96)78-48(15-10-2)62(95)83-55(38(4)86)66(99)76-46(58(71)92)17-11-19-53(90)72-29-31-103-36-54(91)82-57(70(6,7)8)68(101)81-51(33-41-22-26-44(89)27-23-41)69(102)85-30-13-18-52(85)65(98)84-56(39(5)87)67(100)80-50(64(97)77-47)34-42-35-74-59-45(42)16-12-28-73-59/h37-52,55-57,59,73-74,86-89H,9-36H2,1-8H3,(H2,71,92)(H,72,90)(H,75,94)(H,76,99)(H,77,97)(H,78,96)(H,79,93)(H,80,100)(H,81,101)(H,82,91)(H,83,95)(H,84,98)/t37-,38+,39+,40?,41?,42?,43?,44?,45?,46-,47-,48-,49-,50-,51-,52-,55-,56-,57+,59?/m0/s1
• InChIKey: QEEVMOLUSLWXCJ-JCUPWBRZSA-N
• XLogP: -3.13
• TPSA: 497.71 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1458.81
LogP ≤ 5	-3.13
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (3S,6S,18S,21S,24S,27S,30S,33S,36S,39S,42S)-36-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-6-tert-butyl-3,27-bis[(4-hydroxycyclohexyl)methyl]-21,39-bis[(1R)-1-hydroxyethyl]-30-methyl-2,5,8,14,20,23,26,29,32,35,38,41-dodecaoxo-24,33-dipropyl-10-oxa-1,4,7,13,19,22,25,28,31,34,37,40-dodecazabicyclo[40.3.0]pentatetracontane-18-carboxamide?

The IUPAC name of (3S,6S,18S,21S,24S,27S,30S,33S,36S,39S,42S)-36-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-6-tert-butyl-3,27-bis[(4-hydroxycyclohexyl)methyl]-21,39-bis[(1R)-1-hydroxyethyl]-30-methyl-2,5,8,14,20,23,26,29,32,35,38,41-dodecaoxo-24,33-dipropyl-10-oxa-1,4,7,13,19,22,25,28,31,34,37,40-dodecazabicyclo[40.3.0]pentatetracontane-18-carboxamide (CID 170518983) is (3S,6S,18S,21S,24S,27S,30S,33S,36S,39S,42S)-36-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-6-tert-butyl-3,27-bis[(4-hydroxycyclohexyl)methyl]-21,39-bis[(1R)-1-hydroxyethyl]-30-methyl-2,5,8,14,20,23,26,29,32,35,38,41-dodecaoxo-24,33-dipropyl-10-oxa-1,4,7,13,19,22,25,28,31,34,37,40-dodecazabicyclo[40.3.0]pentatetracontane-18-carboxamide.

What is the SMILES notation for (3S,6S,18S,21S,24S,27S,30S,33S,36S,39S,42S)-36-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-6-tert-butyl-3,27-bis[(4-hydroxycyclohexyl)methyl]-21,39-bis[(1R)-1-hydroxyethyl]-30-methyl-2,5,8,14,20,23,26,29,32,35,38,41-dodecaoxo-24,33-dipropyl-10-oxa-1,4,7,13,19,22,25,28,31,34,37,40-dodecazabicyclo[40.3.0]pentatetracontane-18-carboxamide?

The canonical SMILES for (3S,6S,18S,21S,24S,27S,30S,33S,36S,39S,42S)-36-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-6-tert-butyl-3,27-bis[(4-hydroxycyclohexyl)methyl]-21,39-bis[(1R)-1-hydroxyethyl]-30-methyl-2,5,8,14,20,23,26,29,32,35,38,41-dodecaoxo-24,33-dipropyl-10-oxa-1,4,7,13,19,22,25,28,31,34,37,40-dodecazabicyclo[40.3.0]pentatetracontane-18-carboxamide is CCC[C@@H]1NC(=O)[C@H](CC2CNC3NCCCC23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2CCC(O)CC2)NC(=O)[C@H](C(C)(C)C)NC(=O)COCCNC(=O)CCC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC)NC(=O)[C@H](CC2CCC(O)CC2)NC(=O)[C@H](C)NC1=O.

What is the InChIKey of (3S,6S,18S,21S,24S,27S,30S,33S,36S,39S,42S)-36-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-6-tert-butyl-3,27-bis[(4-hydroxycyclohexyl)methyl]-21,39-bis[(1R)-1-hydroxyethyl]-30-methyl-2,5,8,14,20,23,26,29,32,35,38,41-dodecaoxo-24,33-dipropyl-10-oxa-1,4,7,13,19,22,25,28,31,34,37,40-dodecazabicyclo[40.3.0]pentatetracontane-18-carboxamide?

The InChIKey is QEEVMOLUSLWXCJ-JCUPWBRZSA-N. The full InChI is InChI=1S/C70H119N15O18/c1-9-14-47-61(94)75-37(3)60(93)79-49(32-40-20-24-43(88)25-21-40)63(96)78-48(15-10-2)62(95)83-55(38(4)86)66(99)76-46(58(71)92)17-11-19-53(90)72-29-31-103-36-54(91)82-57(70(6,7)8)68(101)81-51(33-41-22-26-44(89)27-23-41)69(102)85-30-13-18-52(85)65(98)84-56(39(5)87)67(100)80-50(64(97)77-47)34-42-35-74-59-45(42)16-12-28-73-59/h37-52,55-57,59,73-74,86-89H,9-36H2,1-8H3,(H2,71,92)(H,72,90)(H,75,94)(H,76,99)(H,77,97)(H,78,96)(H,79,93)(H,80,100)(H,81,101)(H,82,91)(H,83,95)(H,84,98)/t37-,38+,39+,40?,41?,42?,43?,44?,45?,46-,47-,48-,49-,50-,51-,52-,55-,56-,57+,59?/m0/s1.

What are the key properties of (3S,6S,18S,21S,24S,27S,30S,33S,36S,39S,42S)-36-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-6-tert-butyl-3,27-bis[(4-hydroxycyclohexyl)methyl]-21,39-bis[(1R)-1-hydroxyethyl]-30-methyl-2,5,8,14,20,23,26,29,32,35,38,41-dodecaoxo-24,33-dipropyl-10-oxa-1,4,7,13,19,22,25,28,31,34,37,40-dodecazabicyclo[40.3.0]pentatetracontane-18-carboxamide?

(3S,6S,18S,21S,24S,27S,30S,33S,36S,39S,42S)-36-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-6-tert-butyl-3,27-bis[(4-hydroxycyclohexyl)methyl]-21,39-bis[(1R)-1-hydroxyethyl]-30-methyl-2,5,8,14,20,23,26,29,32,35,38,41-dodecaoxo-24,33-dipropyl-10-oxa-1,4,7,13,19,22,25,28,31,34,37,40-dodecazabicyclo[40.3.0]pentatetracontane-18-carboxamide has a molecular weight of 1458.81 g/mol, XLogP of -3.13, 13 rotatable bonds, 18 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,18S,21S,24S,27S,30S,33S,36S,39S,42S)-36-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-6-tert-butyl-3,27-bis[(4-hydroxycyclohexyl)methyl]-21,39-bis[(1R)-1-hydroxyethyl]-30-methyl-2,5,8,14,20,23,26,29,32,35,38,41-dodecaoxo-24,33-dipropyl-10-oxa-1,4,7,13,19,22,25,28,31,34,37,40-dodecazabicyclo[40.3.0]pentatetracontane-18-carboxamide is sourced from PubChem (CID 170518983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).