(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

C26H41N5O8 — CID 98869139

IUPAC(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
SMILESCC(C)N1C[C@@H]2C[C@H]1C(=O)N1CCN(C(=O)C3CCOCC3)[C@@H](C1)C(=O)NC[C@H]1O[C@@H](CC(=O)N2)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H41N5O8/c1-14(2)31-12-16-9-17(31)26(37)29-5-6-30(25(36)15-3-7-38-8-4-15)18(13-29)24(35)27-11-20-23(34)22(33)19(39-20)10-21(32)28-16/h14-20,22-23,33-34H,3-13H2,1-2H3,(H,27,35)(H,28,32)/t16-,17-,18-,19-,20+,22-,23+/m0/s1
InChIKeyDUIBMTHBXZXISV-PAANBGOBSA-N
MW551.64 g/mol
LogP-2.57
Rot. Bonds2

About (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

(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 (PubChem CID 98869139) has the molecular formula C26H41N5O8 and a molecular weight of 551.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98869139
Molecular FormulaC26H41N5O8
Molecular Weight551.64 g/mol
Exact Mass551.30
IUPAC Name(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
SMILESCC(C)N1C[C@@H]2C[C@H]1C(=O)N1CCN(C(=O)C3CCOCC3)[C@@H](C1)C(=O)NC[C@H]1O[C@@H](CC(=O)N2)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H41N5O8/c1-14(2)31-12-16-9-17(31)26(37)29-5-6-30(25(36)15-3-7-38-8-4-15)18(13-29)24(35)27-11-20-23(34)22(33)19(39-20)10-21(32)28-16/h14-20,22-23,33-34H,3-13H2,1-2H3,(H,27,35)(H,28,32)/t16-,17-,18-,19-,20+,22-,23+/m0/s1
InChIKeyDUIBMTHBXZXISV-PAANBGOBSA-N
XLogP-2.57
TPSA160.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.64
LogP ≤ 5-2.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
(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)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(1-methylimidazol-2-yl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 98869179
(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
(3S,6S,10S,11R,12S,13R,17R)-15-acetyl-11,12-dihydroxy-4-propan-2-yl-18,22-dioxa-1,4,7,15-tetrazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8-dione
CID 97433085
(3S,6S,10S,11R,12S,13R,17S)-18-(3,3-dimethylbutanoyl)-11,12-dihydroxy-4-(1H-imidazol-5-ylmethyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 100630733
(3S,6S,10S,11R,12S,13R,17R)-4-cyclohexyl-15-(cyclopropanecarbonyl)-11,12-dihydroxy-18,22-dioxa-1,4,7,15-tetrazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8-dione
CID 100632998
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CID 124947252
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CID 62896279
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)N1C[C@@H]2C[C@H]1C(=O)N1CCN(C(=O)C3CCOCC3)[C@@H](C1)C(=O)NC[C@H]1O[C@@H](CC(=O)N2)[C@H](O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is DUIBMTHBXZXISV-PAANBGOBSA-N. The full InChI is InChI=1S/C26H41N5O8/c1-14(2)31-12-16-9-17(31)26(37)29-5-6-30(25(36)15-3-7-38-8-4-15)18(13-29)24(35)27-11-20-23(34)22(33)19(39-20)10-21(32)28-16/h14-20,22-23,33-34H,3-13H2,1-2H3,(H,27,35)(H,28,32)/t16-,17-,18-,19-,20+,22-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 551.64 g/mol, XLogP of -2.57, 2 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)-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 is sourced from PubChem (CID 98869139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).