(3S,6S,10S,11R,12S,13R,17S)-4-benzyl-11,12-dihydroxy-18-(oxane-4-carbonyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione

C30H41N5O8 — CID 98869150

IUPAC(3S,6S,10S,11R,12S,13R,17S)-4-benzyl-11,12-dihydroxy-18-(oxane-4-carbonyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
SMILESO=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3C(=O)C3CCOCC3)C(=O)[C@@H]3C[C@@H](CN3Cc3ccccc3)N1)[C@@H](O)[C@H]2O
InChIInChI=1S/C30H41N5O8/c36-25-13-23-26(37)27(38)24(43-23)14-31-28(39)22-17-33(8-9-35(22)29(40)19-6-10-42-11-7-19)30(41)21-12-20(32-25)16-34(21)15-18-4-2-1-3-5-18/h1-5,19-24,26-27,37-38H,6-17H2,(H,31,39)(H,32,36)/t20-,21-,22-,23-,24+,26-,27+/m0/s1
InChIKeyUQDRLSHODCELJN-QJDMKIOZSA-N
MW599.69 g/mol
LogP-1.78
Rot. Bonds3

About (3S,6S,10S,11R,12S,13R,17S)-4-benzyl-11,12-dihydroxy-18-(oxane-4-carbonyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione

(3S,6S,10S,11R,12S,13R,17S)-4-benzyl-11,12-dihydroxy-18-(oxane-4-carbonyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione (PubChem CID 98869150) has the molecular formula C30H41N5O8 and a molecular weight of 599.69 g/mol. Its IUPAC name is (3S,6S,10S,11R,12S,13R,17S)-4-benzyl-11,12-dihydroxy-18-(oxane-4-carbonyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione.

Molecular Properties

Compound Name(3S,6S,10S,11R,12S,13R,17S)-4-benzyl-11,12-dihydroxy-18-(oxane-4-carbonyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
PubChem CID98869150
Molecular FormulaC30H41N5O8
Molecular Weight599.69 g/mol
Exact Mass599.30
IUPAC Name(3S,6S,10S,11R,12S,13R,17S)-4-benzyl-11,12-dihydroxy-18-(oxane-4-carbonyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
SMILESO=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3C(=O)C3CCOCC3)C(=O)[C@@H]3C[C@@H](CN3Cc3ccccc3)N1)[C@@H](O)[C@H]2O
InChIInChI=1S/C30H41N5O8/c36-25-13-23-26(37)27(38)24(43-23)14-31-28(39)22-17-33(8-9-35(22)29(40)19-6-10-42-11-7-19)30(41)21-12-20(32-25)16-34(21)15-18-4-2-1-3-5-18/h1-5,19-24,26-27,37-38H,6-17H2,(H,31,39)(H,32,36)/t20-,21-,22-,23-,24+,26-,27+/m0/s1
InChIKeyUQDRLSHODCELJN-QJDMKIOZSA-N
XLogP-1.78
TPSA160.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.69
LogP ≤ 5-1.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3S,6S,10S,11R,12S,13R,17S)-4-benzyl-11,12-dihydroxy-18-(oxane-4-carbonyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,6S,10S,11R,12S,13R,17S)-4-benzyl-18-(cyclopropanecarbonyl)-11,12-dihydroxy-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 98869122
(3S,6S,10S,11R,12S,13R,17S)-4-[(3-chlorophenyl)methyl]-18-(cyclopropanecarbonyl)-11,12-dihydroxy-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 98869125
(3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(3-methoxyphenyl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 98869124
(3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[[4-(trifluoromethoxy)phenyl]methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 99693796
(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(2-phenoxyacetyl)-4-(pyridin-3-ylmethyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 100632816
(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(2-phenoxyacetyl)-4-(pyridin-4-ylmethyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 100632835
(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(oxane-4-carbonyl)-4-propan-2-yl-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 98869139
4-[[(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(2-methoxyacetyl)-2,8,16-trioxo-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosan-4-yl]methyl]benzoic acid
CID 100631002
(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(2-methoxyacetyl)-4-methyl-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 98869187
N-[4-[[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-6-yl]methyl]phenyl]acetamide
CID 125415933
1-[(3S)-4-(oxane-4-carbonyl)-3-phenylpiperazin-1-yl]ethanone
CID 124947252
(4-methyl-2-phenylpiperazin-1-yl)-(oxan-4-yl)methanone
CID 51251992

Frequently Asked Questions

What is the IUPAC name of (3S,6S,10S,11R,12S,13R,17S)-4-benzyl-11,12-dihydroxy-18-(oxane-4-carbonyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione?
The IUPAC name of (3S,6S,10S,11R,12S,13R,17S)-4-benzyl-11,12-dihydroxy-18-(oxane-4-carbonyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione (CID 98869150) is (3S,6S,10S,11R,12S,13R,17S)-4-benzyl-11,12-dihydroxy-18-(oxane-4-carbonyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione.
What is the SMILES notation for (3S,6S,10S,11R,12S,13R,17S)-4-benzyl-11,12-dihydroxy-18-(oxane-4-carbonyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione?
The canonical SMILES for (3S,6S,10S,11R,12S,13R,17S)-4-benzyl-11,12-dihydroxy-18-(oxane-4-carbonyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione is O=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3C(=O)C3CCOCC3)C(=O)[C@@H]3C[C@@H](CN3Cc3ccccc3)N1)[C@@H](O)[C@H]2O.
What is the InChIKey of (3S,6S,10S,11R,12S,13R,17S)-4-benzyl-11,12-dihydroxy-18-(oxane-4-carbonyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione?
The InChIKey is UQDRLSHODCELJN-QJDMKIOZSA-N. The full InChI is InChI=1S/C30H41N5O8/c36-25-13-23-26(37)27(38)24(43-23)14-31-28(39)22-17-33(8-9-35(22)29(40)19-6-10-42-11-7-19)30(41)21-12-20(32-25)16-34(21)15-18-4-2-1-3-5-18/h1-5,19-24,26-27,37-38H,6-17H2,(H,31,39)(H,32,36)/t20-,21-,22-,23-,24+,26-,27+/m0/s1.
What are the key properties of (3S,6S,10S,11R,12S,13R,17S)-4-benzyl-11,12-dihydroxy-18-(oxane-4-carbonyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione?
(3S,6S,10S,11R,12S,13R,17S)-4-benzyl-11,12-dihydroxy-18-(oxane-4-carbonyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione has a molecular weight of 599.69 g/mol, XLogP of -1.78, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,10S,11R,12S,13R,17S)-4-benzyl-11,12-dihydroxy-18-(oxane-4-carbonyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione is sourced from PubChem (CID 98869150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).