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

C30H41F2N5O6 — CID 100631258

IUPAC(3S,6S,10S,11R,12S,13R,17S)-4-cyclohexyl-18-[(3,4-difluorophenyl)methyl]-11,12-dihydroxy-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(CCN3Cc3ccc(F)c(F)c3)C(=O)[C@@H]3C[C@@H](CN3C3CCCCC3)N1)[C@@H](O)[C@H]2O
InChIInChI=1S/C30H41F2N5O6/c31-20-7-6-17(10-21(20)32)14-35-8-9-36-16-23(35)29(41)33-13-25-28(40)27(39)24(43-25)12-26(38)34-18-11-22(30(36)42)37(15-18)19-4-2-1-3-5-19/h6-7,10,18-19,22-25,27-28,39-40H,1-5,8-9,11-16H2,(H,33,41)(H,34,38)/t18-,22-,23-,24-,25+,27-,28+/m0/s1
InChIKeyKBKNCAGAUVVWFK-XCROLPLHSA-N
MW605.68 g/mol
LogP-0.12
Rot. Bonds3

About (3S,6S,10S,11R,12S,13R,17S)-4-cyclohexyl-18-[(3,4-difluorophenyl)methyl]-11,12-dihydroxy-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-cyclohexyl-18-[(3,4-difluorophenyl)methyl]-11,12-dihydroxy-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione (PubChem CID 100631258) has the molecular formula C30H41F2N5O6 and a molecular weight of 605.68 g/mol. Its IUPAC name is (3S,6S,10S,11R,12S,13R,17S)-4-cyclohexyl-18-[(3,4-difluorophenyl)methyl]-11,12-dihydroxy-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-cyclohexyl-18-[(3,4-difluorophenyl)methyl]-11,12-dihydroxy-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
PubChem CID100631258
Molecular FormulaC30H41F2N5O6
Molecular Weight605.68 g/mol
Exact Mass605.30
IUPAC Name(3S,6S,10S,11R,12S,13R,17S)-4-cyclohexyl-18-[(3,4-difluorophenyl)methyl]-11,12-dihydroxy-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(CCN3Cc3ccc(F)c(F)c3)C(=O)[C@@H]3C[C@@H](CN3C3CCCCC3)N1)[C@@H](O)[C@H]2O
InChIInChI=1S/C30H41F2N5O6/c31-20-7-6-17(10-21(20)32)14-35-8-9-36-16-23(35)29(41)33-13-25-28(40)27(39)24(43-25)12-26(38)34-18-11-22(30(36)42)37(15-18)19-4-2-1-3-5-19/h6-7,10,18-19,22-25,27-28,39-40H,1-5,8-9,11-16H2,(H,33,41)(H,34,38)/t18-,22-,23-,24-,25+,27-,28+/m0/s1
InChIKeyKBKNCAGAUVVWFK-XCROLPLHSA-N
XLogP-0.12
TPSA134.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.68
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S,6S,10S,11R,12S,13R,17S)-4-cyclohexyl-18-[(3,4-difluorophenyl)methyl]-11,12-dihydroxy-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

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CID 100631002
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CID 98869150
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CID 100632816
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Frequently Asked Questions

What is the IUPAC name of (3S,6S,10S,11R,12S,13R,17S)-4-cyclohexyl-18-[(3,4-difluorophenyl)methyl]-11,12-dihydroxy-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-cyclohexyl-18-[(3,4-difluorophenyl)methyl]-11,12-dihydroxy-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione (CID 100631258) is (3S,6S,10S,11R,12S,13R,17S)-4-cyclohexyl-18-[(3,4-difluorophenyl)methyl]-11,12-dihydroxy-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-cyclohexyl-18-[(3,4-difluorophenyl)methyl]-11,12-dihydroxy-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-cyclohexyl-18-[(3,4-difluorophenyl)methyl]-11,12-dihydroxy-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(CCN3Cc3ccc(F)c(F)c3)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,17S)-4-cyclohexyl-18-[(3,4-difluorophenyl)methyl]-11,12-dihydroxy-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione?
The InChIKey is KBKNCAGAUVVWFK-XCROLPLHSA-N. The full InChI is InChI=1S/C30H41F2N5O6/c31-20-7-6-17(10-21(20)32)14-35-8-9-36-16-23(35)29(41)33-13-25-28(40)27(39)24(43-25)12-26(38)34-18-11-22(30(36)42)37(15-18)19-4-2-1-3-5-19/h6-7,10,18-19,22-25,27-28,39-40H,1-5,8-9,11-16H2,(H,33,41)(H,34,38)/t18-,22-,23-,24-,25+,27-,28+/m0/s1.
What are the key properties of (3S,6S,10S,11R,12S,13R,17S)-4-cyclohexyl-18-[(3,4-difluorophenyl)methyl]-11,12-dihydroxy-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-cyclohexyl-18-[(3,4-difluorophenyl)methyl]-11,12-dihydroxy-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 605.68 g/mol, XLogP of -0.12, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,10S,11R,12S,13R,17S)-4-cyclohexyl-18-[(3,4-difluorophenyl)methyl]-11,12-dihydroxy-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 100631258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).