(3S,7S,8S,11S,14S,18S,19S,22S)-7,18-dihydroxy-4,12,15-trimethyl-3,8,11,14,19-pentakis(2-methylpropyl)-1,4,9,12,15,20-hexazabicyclo[20.3.0]pentacosane-2,5,10,13,16,21-hexone

C42H76N6O8 — CID 122177357

IUPAC(3S,7S,8S,11S,14S,18S,19S,22S)-7,18-dihydroxy-4,12,15-trimethyl-3,8,11,14,19-pentakis(2-methylpropyl)-1,4,9,12,15,20-hexazabicyclo[20.3.0]pentacosane-2,5,10,13,16,21-hexone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H]1O
InChIInChI=1S/C42H76N6O8/c1-24(2)17-29-35(49)22-37(51)45(11)33(20-27(7)8)41(55)47(13)32(19-26(5)6)40(54)44-30(18-25(3)4)36(50)23-38(52)46(12)34(21-28(9)10)42(56)48-16-14-15-31(48)39(53)43-29/h24-36,49-50H,14-23H2,1-13H3,(H,43,53)(H,44,54)/t29-,30-,31-,32-,33-,34-,35-,36-/m0/s1
InChIKeyGQRZGXQUKPLNJS-VTGDPKQBSA-N
MW793.10 g/mol
LogP3.17
Rot. Bonds10

About (3S,7S,8S,11S,14S,18S,19S,22S)-7,18-dihydroxy-4,12,15-trimethyl-3,8,11,14,19-pentakis(2-methylpropyl)-1,4,9,12,15,20-hexazabicyclo[20.3.0]pentacosane-2,5,10,13,16,21-hexone

(3S,7S,8S,11S,14S,18S,19S,22S)-7,18-dihydroxy-4,12,15-trimethyl-3,8,11,14,19-pentakis(2-methylpropyl)-1,4,9,12,15,20-hexazabicyclo[20.3.0]pentacosane-2,5,10,13,16,21-hexone (PubChem CID 122177357) has the molecular formula C42H76N6O8 and a molecular weight of 793.10 g/mol. Its IUPAC name is (3S,7S,8S,11S,14S,18S,19S,22S)-7,18-dihydroxy-4,12,15-trimethyl-3,8,11,14,19-pentakis(2-methylpropyl)-1,4,9,12,15,20-hexazabicyclo[20.3.0]pentacosane-2,5,10,13,16,21-hexone.

Molecular Properties

Compound Name(3S,7S,8S,11S,14S,18S,19S,22S)-7,18-dihydroxy-4,12,15-trimethyl-3,8,11,14,19-pentakis(2-methylpropyl)-1,4,9,12,15,20-hexazabicyclo[20.3.0]pentacosane-2,5,10,13,16,21-hexone
PubChem CID122177357
Molecular FormulaC42H76N6O8
Molecular Weight793.10 g/mol
Exact Mass792.57
IUPAC Name(3S,7S,8S,11S,14S,18S,19S,22S)-7,18-dihydroxy-4,12,15-trimethyl-3,8,11,14,19-pentakis(2-methylpropyl)-1,4,9,12,15,20-hexazabicyclo[20.3.0]pentacosane-2,5,10,13,16,21-hexone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H]1O
InChIInChI=1S/C42H76N6O8/c1-24(2)17-29-35(49)22-37(51)45(11)33(20-27(7)8)41(55)47(13)32(19-26(5)6)40(54)44-30(18-25(3)4)36(50)23-38(52)46(12)34(21-28(9)10)42(56)48-16-14-15-31(48)39(53)43-29/h24-36,49-50H,14-23H2,1-13H3,(H,43,53)(H,44,54)/t29-,30-,31-,32-,33-,34-,35-,36-/m0/s1
InChIKeyGQRZGXQUKPLNJS-VTGDPKQBSA-N
XLogP3.17
TPSA179.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500793.10
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S,7S,8S,11S,14S,18S,19S,22S)-7,18-dihydroxy-4,12,15-trimethyl-3,8,11,14,19-pentakis(2-methylpropyl)-1,4,9,12,15,20-hexazabicyclo[20.3.0]pentacosane-2,5,10,13,16,21-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,8S,11S,14S,18S,19S,22S)-7,18-dihydroxy-4,12,15-trimethyl-3,8,11,14,19-pentakis(2-methylpropyl)-1,4,9,12,15,20-hexazabicyclo[20.3.0]pentacosane-2,5,10,13,16,21-hexone?
The IUPAC name of (3S,7S,8S,11S,14S,18S,19S,22S)-7,18-dihydroxy-4,12,15-trimethyl-3,8,11,14,19-pentakis(2-methylpropyl)-1,4,9,12,15,20-hexazabicyclo[20.3.0]pentacosane-2,5,10,13,16,21-hexone (CID 122177357) is (3S,7S,8S,11S,14S,18S,19S,22S)-7,18-dihydroxy-4,12,15-trimethyl-3,8,11,14,19-pentakis(2-methylpropyl)-1,4,9,12,15,20-hexazabicyclo[20.3.0]pentacosane-2,5,10,13,16,21-hexone.
What is the SMILES notation for (3S,7S,8S,11S,14S,18S,19S,22S)-7,18-dihydroxy-4,12,15-trimethyl-3,8,11,14,19-pentakis(2-methylpropyl)-1,4,9,12,15,20-hexazabicyclo[20.3.0]pentacosane-2,5,10,13,16,21-hexone?
The canonical SMILES for (3S,7S,8S,11S,14S,18S,19S,22S)-7,18-dihydroxy-4,12,15-trimethyl-3,8,11,14,19-pentakis(2-methylpropyl)-1,4,9,12,15,20-hexazabicyclo[20.3.0]pentacosane-2,5,10,13,16,21-hexone is CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H]1O.
What is the InChIKey of (3S,7S,8S,11S,14S,18S,19S,22S)-7,18-dihydroxy-4,12,15-trimethyl-3,8,11,14,19-pentakis(2-methylpropyl)-1,4,9,12,15,20-hexazabicyclo[20.3.0]pentacosane-2,5,10,13,16,21-hexone?
The InChIKey is GQRZGXQUKPLNJS-VTGDPKQBSA-N. The full InChI is InChI=1S/C42H76N6O8/c1-24(2)17-29-35(49)22-37(51)45(11)33(20-27(7)8)41(55)47(13)32(19-26(5)6)40(54)44-30(18-25(3)4)36(50)23-38(52)46(12)34(21-28(9)10)42(56)48-16-14-15-31(48)39(53)43-29/h24-36,49-50H,14-23H2,1-13H3,(H,43,53)(H,44,54)/t29-,30-,31-,32-,33-,34-,35-,36-/m0/s1.
What are the key properties of (3S,7S,8S,11S,14S,18S,19S,22S)-7,18-dihydroxy-4,12,15-trimethyl-3,8,11,14,19-pentakis(2-methylpropyl)-1,4,9,12,15,20-hexazabicyclo[20.3.0]pentacosane-2,5,10,13,16,21-hexone?
(3S,7S,8S,11S,14S,18S,19S,22S)-7,18-dihydroxy-4,12,15-trimethyl-3,8,11,14,19-pentakis(2-methylpropyl)-1,4,9,12,15,20-hexazabicyclo[20.3.0]pentacosane-2,5,10,13,16,21-hexone has a molecular weight of 793.10 g/mol, XLogP of 3.17, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8S,11S,14S,18S,19S,22S)-7,18-dihydroxy-4,12,15-trimethyl-3,8,11,14,19-pentakis(2-methylpropyl)-1,4,9,12,15,20-hexazabicyclo[20.3.0]pentacosane-2,5,10,13,16,21-hexone is sourced from PubChem (CID 122177357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).