(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

C53H74N6O10 — CID 10486059

IUPAC(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
SMILESCCC[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)OC(=O)[C@@H]1C
InChIInChI=1S/C53H74N6O10/c1-9-19-38-35(7)52(66)68-42(31-37-22-14-11-15-23-37)48(62)59-29-18-26-41(59)53(67)69-45(33(4)5)51(65)56(8)44(32(2)3)50(64)58-28-17-25-40(58)47(61)55-43(34(6)30-36-20-12-10-13-21-36)49(63)57-27-16-24-39(57)46(60)54-38/h10-15,20-23,32-35,38-45H,9,16-19,24-31H2,1-8H3,(H,54,60)(H,55,61)/t34-,35-,38-,39+,40+,41+,42+,43+,44-,45+/m1/s1
InChIKeyHEQFVTIDWBACAH-MGRSABLUSA-N
MW955.21 g/mol
LogP4.46
Rot. Bonds9

About (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

(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 (PubChem CID 10486059) has the molecular formula C53H74N6O10 and a molecular weight of 955.21 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10486059
Molecular FormulaC53H74N6O10
Molecular Weight955.21 g/mol
Exact Mass954.55
IUPAC Name(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
SMILESCCC[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)OC(=O)[C@@H]1C
InChIInChI=1S/C53H74N6O10/c1-9-19-38-35(7)52(66)68-42(31-37-22-14-11-15-23-37)48(62)59-29-18-26-41(59)53(67)69-45(33(4)5)51(65)56(8)44(32(2)3)50(64)58-28-17-25-40(58)47(61)55-43(34(6)30-36-20-12-10-13-21-36)49(63)57-27-16-24-39(57)46(60)54-38/h10-15,20-23,32-35,38-45H,9,16-19,24-31H2,1-8H3,(H,54,60)(H,55,61)/t34-,35-,38-,39+,40+,41+,42+,43+,44-,45+/m1/s1
InChIKeyHEQFVTIDWBACAH-MGRSABLUSA-N
XLogP4.46
TPSA192.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500955.21
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)OC(=O)[C@@H]1C.
What is the InChIKey of (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?
The InChIKey is HEQFVTIDWBACAH-MGRSABLUSA-N. The full InChI is InChI=1S/C53H74N6O10/c1-9-19-38-35(7)52(66)68-42(31-37-22-14-11-15-23-37)48(62)59-29-18-26-41(59)53(67)69-45(33(4)5)51(65)56(8)44(32(2)3)50(64)58-28-17-25-40(58)47(61)55-43(34(6)30-36-20-12-10-13-21-36)49(63)57-27-16-24-39(57)46(60)54-38/h10-15,20-23,32-35,38-45H,9,16-19,24-31H2,1-8H3,(H,54,60)(H,55,61)/t34-,35-,38-,39+,40+,41+,42+,43+,44-,45+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 955.21 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10486059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).