(3S,6S,12S,15S,21S,24S,30S,36S,39S)-21,36-dibenzyl-3-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-30,33-bis(2-methylpropyl)-1,4,10,13,19,22,28,31,34,37-decazapentacyclo[37.3.0.06,10.015,19.024,28]dotetracontane-2,5,11,14,20,23,29,32,35,38-decone

C63H84N10O12 — CID 162990170

IUPAC(3S,6S,12S,15S,21S,24S,30S,36S,39S)-21,36-dibenzyl-3-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-30,33-bis(2-methylpropyl)-1,4,10,13,19,22,28,31,34,37-decazapentacyclo[37.3.0.06,10.015,19.024,28]dotetracontane-2,5,11,14,20,23,29,32,35,38-decone
SMILESCC(C)CC1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C63H84N10O12/c1-37(2)32-44-54(76)66-46(33-38(3)4)60(82)70-28-12-20-49(70)57(79)67-47(35-41-18-10-7-11-19-41)61(83)71-29-13-21-50(71)58(80)68-48(36-42-24-26-43(75)27-25-42)62(84)72-30-14-23-52(72)59(81)69-53(39(5)74)63(85)73-31-15-22-51(73)56(78)65-45(55(77)64-44)34-40-16-8-6-9-17-40/h6-11,16-19,24-27,37-39,44-53,74-75H,12-15,20-23,28-36H2,1-5H3,(H,64,77)(H,65,78)(H,66,76)(H,67,79)(H,68,80)(H,69,81)/t39-,44?,45+,46+,47+,48+,49+,50+,51+,52+,53+/m1/s1
InChIKeyNFZPQFVRYHBICX-AYEGLNIVSA-N
MW1173.42 g/mol
LogP1.78
Rot. Bonds11

About (3S,6S,12S,15S,21S,24S,30S,36S,39S)-21,36-dibenzyl-3-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-30,33-bis(2-methylpropyl)-1,4,10,13,19,22,28,31,34,37-decazapentacyclo[37.3.0.06,10.015,19.024,28]dotetracontane-2,5,11,14,20,23,29,32,35,38-decone

(3S,6S,12S,15S,21S,24S,30S,36S,39S)-21,36-dibenzyl-3-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-30,33-bis(2-methylpropyl)-1,4,10,13,19,22,28,31,34,37-decazapentacyclo[37.3.0.06,10.015,19.024,28]dotetracontane-2,5,11,14,20,23,29,32,35,38-decone (PubChem CID 162990170) has the molecular formula C63H84N10O12 and a molecular weight of 1173.42 g/mol. Its IUPAC name is (3S,6S,12S,15S,21S,24S,30S,36S,39S)-21,36-dibenzyl-3-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-30,33-bis(2-methylpropyl)-1,4,10,13,19,22,28,31,34,37-decazapentacyclo[37.3.0.06,10.015,19.024,28]dotetracontane-2,5,11,14,20,23,29,32,35,38-decone.

Molecular Properties

Compound Name(3S,6S,12S,15S,21S,24S,30S,36S,39S)-21,36-dibenzyl-3-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-30,33-bis(2-methylpropyl)-1,4,10,13,19,22,28,31,34,37-decazapentacyclo[37.3.0.06,10.015,19.024,28]dotetracontane-2,5,11,14,20,23,29,32,35,38-decone
PubChem CID162990170
Molecular FormulaC63H84N10O12
Molecular Weight1173.42 g/mol
Exact Mass1172.63
IUPAC Name(3S,6S,12S,15S,21S,24S,30S,36S,39S)-21,36-dibenzyl-3-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-30,33-bis(2-methylpropyl)-1,4,10,13,19,22,28,31,34,37-decazapentacyclo[37.3.0.06,10.015,19.024,28]dotetracontane-2,5,11,14,20,23,29,32,35,38-decone
SMILESCC(C)CC1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C63H84N10O12/c1-37(2)32-44-54(76)66-46(33-38(3)4)60(82)70-28-12-20-49(70)57(79)67-47(35-41-18-10-7-11-19-41)61(83)71-29-13-21-50(71)58(80)68-48(36-42-24-26-43(75)27-25-42)62(84)72-30-14-23-52(72)59(81)69-53(39(5)74)63(85)73-31-15-22-51(73)56(78)65-45(55(77)64-44)34-40-16-8-6-9-17-40/h6-11,16-19,24-27,37-39,44-53,74-75H,12-15,20-23,28-36H2,1-5H3,(H,64,77)(H,65,78)(H,66,76)(H,67,79)(H,68,80)(H,69,81)/t39-,44?,45+,46+,47+,48+,49+,50+,51+,52+,53+/m1/s1
InChIKeyNFZPQFVRYHBICX-AYEGLNIVSA-N
XLogP1.78
TPSA296.30 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.42
LogP ≤ 51.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze (3S,6S,12S,15S,21S,24S,30S,36S,39S)-21,36-dibenzyl-3-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-30,33-bis(2-methylpropyl)-1,4,10,13,19,22,28,31,34,37-decazapentacyclo[37.3.0.06,10.015,19.024,28]dotetracontane-2,5,11,14,20,23,29,32,35,38-decone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,12S,15S,21S,24S,30S,36S,39S)-21,36-dibenzyl-3-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-30,33-bis(2-methylpropyl)-1,4,10,13,19,22,28,31,34,37-decazapentacyclo[37.3.0.06,10.015,19.024,28]dotetracontane-2,5,11,14,20,23,29,32,35,38-decone?
The IUPAC name of (3S,6S,12S,15S,21S,24S,30S,36S,39S)-21,36-dibenzyl-3-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-30,33-bis(2-methylpropyl)-1,4,10,13,19,22,28,31,34,37-decazapentacyclo[37.3.0.06,10.015,19.024,28]dotetracontane-2,5,11,14,20,23,29,32,35,38-decone (CID 162990170) is (3S,6S,12S,15S,21S,24S,30S,36S,39S)-21,36-dibenzyl-3-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-30,33-bis(2-methylpropyl)-1,4,10,13,19,22,28,31,34,37-decazapentacyclo[37.3.0.06,10.015,19.024,28]dotetracontane-2,5,11,14,20,23,29,32,35,38-decone.
What is the SMILES notation for (3S,6S,12S,15S,21S,24S,30S,36S,39S)-21,36-dibenzyl-3-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-30,33-bis(2-methylpropyl)-1,4,10,13,19,22,28,31,34,37-decazapentacyclo[37.3.0.06,10.015,19.024,28]dotetracontane-2,5,11,14,20,23,29,32,35,38-decone?
The canonical SMILES for (3S,6S,12S,15S,21S,24S,30S,36S,39S)-21,36-dibenzyl-3-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-30,33-bis(2-methylpropyl)-1,4,10,13,19,22,28,31,34,37-decazapentacyclo[37.3.0.06,10.015,19.024,28]dotetracontane-2,5,11,14,20,23,29,32,35,38-decone is CC(C)CC1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O.
What is the InChIKey of (3S,6S,12S,15S,21S,24S,30S,36S,39S)-21,36-dibenzyl-3-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-30,33-bis(2-methylpropyl)-1,4,10,13,19,22,28,31,34,37-decazapentacyclo[37.3.0.06,10.015,19.024,28]dotetracontane-2,5,11,14,20,23,29,32,35,38-decone?
The InChIKey is NFZPQFVRYHBICX-AYEGLNIVSA-N. The full InChI is InChI=1S/C63H84N10O12/c1-37(2)32-44-54(76)66-46(33-38(3)4)60(82)70-28-12-20-49(70)57(79)67-47(35-41-18-10-7-11-19-41)61(83)71-29-13-21-50(71)58(80)68-48(36-42-24-26-43(75)27-25-42)62(84)72-30-14-23-52(72)59(81)69-53(39(5)74)63(85)73-31-15-22-51(73)56(78)65-45(55(77)64-44)34-40-16-8-6-9-17-40/h6-11,16-19,24-27,37-39,44-53,74-75H,12-15,20-23,28-36H2,1-5H3,(H,64,77)(H,65,78)(H,66,76)(H,67,79)(H,68,80)(H,69,81)/t39-,44?,45+,46+,47+,48+,49+,50+,51+,52+,53+/m1/s1.
What are the key properties of (3S,6S,12S,15S,21S,24S,30S,36S,39S)-21,36-dibenzyl-3-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-30,33-bis(2-methylpropyl)-1,4,10,13,19,22,28,31,34,37-decazapentacyclo[37.3.0.06,10.015,19.024,28]dotetracontane-2,5,11,14,20,23,29,32,35,38-decone?
(3S,6S,12S,15S,21S,24S,30S,36S,39S)-21,36-dibenzyl-3-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-30,33-bis(2-methylpropyl)-1,4,10,13,19,22,28,31,34,37-decazapentacyclo[37.3.0.06,10.015,19.024,28]dotetracontane-2,5,11,14,20,23,29,32,35,38-decone has a molecular weight of 1173.42 g/mol, XLogP of 1.78, 11 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,12S,15S,21S,24S,30S,36S,39S)-21,36-dibenzyl-3-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-30,33-bis(2-methylpropyl)-1,4,10,13,19,22,28,31,34,37-decazapentacyclo[37.3.0.06,10.015,19.024,28]dotetracontane-2,5,11,14,20,23,29,32,35,38-decone is sourced from PubChem (CID 162990170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).