(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

C22H36N4O7 — CID 97433085

IUPAC(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
SMILESCC(=O)N1C[C@@H]2CN(CCO2)C(=O)[C@@H]2C[C@@H](CN2C(C)C)NC(=O)C[C@@H]2O[C@H](C1)[C@@H](O)[C@H]2O
InChIInChI=1S/C22H36N4O7/c1-12(2)26-8-14-6-16(26)22(31)24-4-5-32-15(9-24)10-25(13(3)27)11-18-21(30)20(29)17(33-18)7-19(28)23-14/h12,14-18,20-21,29-30H,4-11H2,1-3H3,(H,23,28)/t14-,15-,16-,17-,18+,20-,21+/m0/s1
InChIKeyLWUITXACLGJRFQ-QMFSJDNRSA-N
MW468.55 g/mol
LogP-2.08
Rot. Bonds1

About (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

(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 (PubChem CID 97433085) has the molecular formula C22H36N4O7 and a molecular weight of 468.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97433085
Molecular FormulaC22H36N4O7
Molecular Weight468.55 g/mol
Exact Mass468.26
IUPAC Name(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
SMILESCC(=O)N1C[C@@H]2CN(CCO2)C(=O)[C@@H]2C[C@@H](CN2C(C)C)NC(=O)C[C@@H]2O[C@H](C1)[C@@H](O)[C@H]2O
InChIInChI=1S/C22H36N4O7/c1-12(2)26-8-14-6-16(26)22(31)24-4-5-32-15(9-24)10-25(13(3)27)11-18-21(30)20(29)17(33-18)7-19(28)23-14/h12,14-18,20-21,29-30H,4-11H2,1-3H3,(H,23,28)/t14-,15-,16-,17-,18+,20-,21+/m0/s1
InChIKeyLWUITXACLGJRFQ-QMFSJDNRSA-N
XLogP-2.08
TPSA131.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 5-2.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(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
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)-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-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)-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
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N1C[C@@H]2CN(CCO2)C(=O)[C@@H]2C[C@@H](CN2C(C)C)NC(=O)C[C@@H]2O[C@H](C1)[C@@H](O)[C@H]2O.
What is the InChIKey of (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?
The InChIKey is LWUITXACLGJRFQ-QMFSJDNRSA-N. The full InChI is InChI=1S/C22H36N4O7/c1-12(2)26-8-14-6-16(26)22(31)24-4-5-32-15(9-24)10-25(13(3)27)11-18-21(30)20(29)17(33-18)7-19(28)23-14/h12,14-18,20-21,29-30H,4-11H2,1-3H3,(H,23,28)/t14-,15-,16-,17-,18+,20-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 468.55 g/mol, XLogP of -2.08, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97433085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).