(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

C27H42N4O7 — CID 100632998

IUPAC(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
SMILESO=C1C[C@@H]2O[C@H](CN(C(=O)C3CC3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](CN3C3CCCCC3)N1)[C@@H](O)[C@H]2O
InChIInChI=1S/C27H42N4O7/c32-23-11-21-24(33)25(34)22(38-21)15-30(26(35)16-6-7-16)14-19-13-29(8-9-37-19)27(36)20-10-17(28-23)12-31(20)18-4-2-1-3-5-18/h16-22,24-25,33-34H,1-15H2,(H,28,32)/t17-,19-,20-,21-,22+,24-,25+/m0/s1
InChIKeyFHLOGLRGRYQUKU-NAKVCLRQSA-N
MW534.65 g/mol
LogP-0.76
Rot. Bonds2

About (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

(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 (PubChem CID 100632998) has the molecular formula C27H42N4O7 and a molecular weight of 534.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100632998
Molecular FormulaC27H42N4O7
Molecular Weight534.65 g/mol
Exact Mass534.31
IUPAC Name(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
SMILESO=C1C[C@@H]2O[C@H](CN(C(=O)C3CC3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](CN3C3CCCCC3)N1)[C@@H](O)[C@H]2O
InChIInChI=1S/C27H42N4O7/c32-23-11-21-24(33)25(34)22(38-21)15-30(26(35)16-6-7-16)14-19-13-29(8-9-37-19)27(36)20-10-17(28-23)12-31(20)18-4-2-1-3-5-18/h16-22,24-25,33-34H,1-15H2,(H,28,32)/t17-,19-,20-,21-,22+,24-,25+/m0/s1
InChIKeyFHLOGLRGRYQUKU-NAKVCLRQSA-N
XLogP-0.76
TPSA131.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

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CID 98869139
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CID 98869125
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CID 98869187
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1C[C@@H]2O[C@H](CN(C(=O)C3CC3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](CN3C3CCCCC3)N1)[C@@H](O)[C@H]2O.
What is the InChIKey of (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?
The InChIKey is FHLOGLRGRYQUKU-NAKVCLRQSA-N. The full InChI is InChI=1S/C27H42N4O7/c32-23-11-21-24(33)25(34)22(38-21)15-30(26(35)16-6-7-16)14-19-13-29(8-9-37-19)27(36)20-10-17(28-23)12-31(20)18-4-2-1-3-5-18/h16-22,24-25,33-34H,1-15H2,(H,28,32)/t17-,19-,20-,21-,22+,24-,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 534.65 g/mol, XLogP of -0.76, 2 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)-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 is sourced from PubChem (CID 100632998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).