(3S,6S,9S,12R,15S,18S)-3-[(4-hydroxyphenyl)methyl]-6,12,18-trimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

C28H42N6O7 — CID 101086473

IUPAC(3S,6S,9S,12R,15S,18S)-3-[(4-hydroxyphenyl)methyl]-6,12,18-trimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C28H42N6O7/c1-13(2)21-27(40)30-15(5)23(36)32-20(12-18-8-10-19(35)11-9-18)26(39)29-16(6)24(37)33-22(14(3)4)28(41)31-17(7)25(38)34-21/h8-11,13-17,20-22,35H,12H2,1-7H3,(H,29,39)(H,30,40)(H,31,41)(H,32,36)(H,33,37)(H,34,38)/t15-,16-,17+,20-,21-,22-/m0/s1
InChIKeyPRCYIUAZDCUPMY-UQHDCFDMSA-N
MW574.68 g/mol
LogP-0.77
Rot. Bonds4

About (3S,6S,9S,12R,15S,18S)-3-[(4-hydroxyphenyl)methyl]-6,12,18-trimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

(3S,6S,9S,12R,15S,18S)-3-[(4-hydroxyphenyl)methyl]-6,12,18-trimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 101086473) has the molecular formula C28H42N6O7 and a molecular weight of 574.68 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S)-3-[(4-hydroxyphenyl)methyl]-6,12,18-trimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name(3S,6S,9S,12R,15S,18S)-3-[(4-hydroxyphenyl)methyl]-6,12,18-trimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID101086473
Molecular FormulaC28H42N6O7
Molecular Weight574.68 g/mol
Exact Mass574.31
IUPAC Name(3S,6S,9S,12R,15S,18S)-3-[(4-hydroxyphenyl)methyl]-6,12,18-trimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C28H42N6O7/c1-13(2)21-27(40)30-15(5)23(36)32-20(12-18-8-10-19(35)11-9-18)26(39)29-16(6)24(37)33-22(14(3)4)28(41)31-17(7)25(38)34-21/h8-11,13-17,20-22,35H,12H2,1-7H3,(H,29,39)(H,30,40)(H,31,41)(H,32,36)(H,33,37)(H,34,38)/t15-,16-,17+,20-,21-,22-/m0/s1
InChIKeyPRCYIUAZDCUPMY-UQHDCFDMSA-N
XLogP-0.77
TPSA194.83 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 5-0.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (3S,6S,9S,12R,15S,18S)-3-[(4-hydroxyphenyl)methyl]-6,12,18-trimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone with MolForge

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Related Compounds

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CID 162815793
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CID 139589795
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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,15S,18S)-3-[(4-hydroxyphenyl)methyl]-6,12,18-trimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The IUPAC name of (3S,6S,9S,12R,15S,18S)-3-[(4-hydroxyphenyl)methyl]-6,12,18-trimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (CID 101086473) is (3S,6S,9S,12R,15S,18S)-3-[(4-hydroxyphenyl)methyl]-6,12,18-trimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.
What is the SMILES notation for (3S,6S,9S,12R,15S,18S)-3-[(4-hydroxyphenyl)methyl]-6,12,18-trimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The canonical SMILES for (3S,6S,9S,12R,15S,18S)-3-[(4-hydroxyphenyl)methyl]-6,12,18-trimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC1=O.
What is the InChIKey of (3S,6S,9S,12R,15S,18S)-3-[(4-hydroxyphenyl)methyl]-6,12,18-trimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is PRCYIUAZDCUPMY-UQHDCFDMSA-N. The full InChI is InChI=1S/C28H42N6O7/c1-13(2)21-27(40)30-15(5)23(36)32-20(12-18-8-10-19(35)11-9-18)26(39)29-16(6)24(37)33-22(14(3)4)28(41)31-17(7)25(38)34-21/h8-11,13-17,20-22,35H,12H2,1-7H3,(H,29,39)(H,30,40)(H,31,41)(H,32,36)(H,33,37)(H,34,38)/t15-,16-,17+,20-,21-,22-/m0/s1.
What are the key properties of (3S,6S,9S,12R,15S,18S)-3-[(4-hydroxyphenyl)methyl]-6,12,18-trimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
(3S,6S,9S,12R,15S,18S)-3-[(4-hydroxyphenyl)methyl]-6,12,18-trimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 574.68 g/mol, XLogP of -0.77, 4 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12R,15S,18S)-3-[(4-hydroxyphenyl)methyl]-6,12,18-trimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 101086473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).