(17S)-17-[(1R)-1-hydroxyethyl]-23-methyl-12-(3-methylbutyl)-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione

C26H40N6O4 — CID 131931959

IUPAC(17S)-17-[(1R)-1-hydroxyethyl]-23-methyl-12-(3-methylbutyl)-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione
SMILESCc1ccc2cc1OCCCn1cc(nn1)CCN(CCC(C)C)CCNC(=O)[C@H]([C@@H](C)O)NC2=O
InChIInChI=1S/C26H40N6O4/c1-18(2)8-12-31-13-9-22-17-32(30-29-22)11-5-15-36-23-16-21(7-6-19(23)3)25(34)28-24(20(4)33)26(35)27-10-14-31/h6-7,16-18,20,24,33H,5,8-15H2,1-4H3,(H,27,35)(H,28,34)/t20-,24+/m1/s1
InChIKeyGFVSNBFTULPBQJ-YKSBVNFPSA-N
MW500.64 g/mol
LogP1.56
Rot. Bonds4

About (17S)-17-[(1R)-1-hydroxyethyl]-23-methyl-12-(3-methylbutyl)-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione

(17S)-17-[(1R)-1-hydroxyethyl]-23-methyl-12-(3-methylbutyl)-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione (PubChem CID 131931959) has the molecular formula C26H40N6O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is (17S)-17-[(1R)-1-hydroxyethyl]-23-methyl-12-(3-methylbutyl)-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione.

Molecular Properties

Compound Name(17S)-17-[(1R)-1-hydroxyethyl]-23-methyl-12-(3-methylbutyl)-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione
PubChem CID131931959
Molecular FormulaC26H40N6O4
Molecular Weight500.64 g/mol
Exact Mass500.31
IUPAC Name(17S)-17-[(1R)-1-hydroxyethyl]-23-methyl-12-(3-methylbutyl)-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione
SMILESCc1ccc2cc1OCCCn1cc(nn1)CCN(CCC(C)C)CCNC(=O)[C@H]([C@@H](C)O)NC2=O
InChIInChI=1S/C26H40N6O4/c1-18(2)8-12-31-13-9-22-17-32(30-29-22)11-5-15-36-23-16-21(7-6-19(23)3)25(34)28-24(20(4)33)26(35)27-10-14-31/h6-7,16-18,20,24,33H,5,8-15H2,1-4H3,(H,27,35)(H,28,34)/t20-,24+/m1/s1
InChIKeyGFVSNBFTULPBQJ-YKSBVNFPSA-N
XLogP1.56
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (17S)-17-[(1R)-1-hydroxyethyl]-23-methyl-12-(3-methylbutyl)-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17S)-17-[(1R)-1-hydroxyethyl]-23-methyl-12-(3-methylbutyl)-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione?
The IUPAC name of (17S)-17-[(1R)-1-hydroxyethyl]-23-methyl-12-(3-methylbutyl)-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione (CID 131931959) is (17S)-17-[(1R)-1-hydroxyethyl]-23-methyl-12-(3-methylbutyl)-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione.
What is the SMILES notation for (17S)-17-[(1R)-1-hydroxyethyl]-23-methyl-12-(3-methylbutyl)-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione?
The canonical SMILES for (17S)-17-[(1R)-1-hydroxyethyl]-23-methyl-12-(3-methylbutyl)-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione is Cc1ccc2cc1OCCCn1cc(nn1)CCN(CCC(C)C)CCNC(=O)[C@H]([C@@H](C)O)NC2=O.
What is the InChIKey of (17S)-17-[(1R)-1-hydroxyethyl]-23-methyl-12-(3-methylbutyl)-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione?
The InChIKey is GFVSNBFTULPBQJ-YKSBVNFPSA-N. The full InChI is InChI=1S/C26H40N6O4/c1-18(2)8-12-31-13-9-22-17-32(30-29-22)11-5-15-36-23-16-21(7-6-19(23)3)25(34)28-24(20(4)33)26(35)27-10-14-31/h6-7,16-18,20,24,33H,5,8-15H2,1-4H3,(H,27,35)(H,28,34)/t20-,24+/m1/s1.
What are the key properties of (17S)-17-[(1R)-1-hydroxyethyl]-23-methyl-12-(3-methylbutyl)-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione?
(17S)-17-[(1R)-1-hydroxyethyl]-23-methyl-12-(3-methylbutyl)-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione has a molecular weight of 500.64 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-17-[(1R)-1-hydroxyethyl]-23-methyl-12-(3-methylbutyl)-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione is sourced from PubChem (CID 131931959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).