2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetic acid

C22H27NO5 — CID 77106554

IUPAC2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetic acid
SMILESO=C(O)C[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O
InChIInChI=1S/C22H27NO5/c24-16-4-3-14-7-19-22(28)10-15(8-20(26)27)18(25)11-21(22,17(14)9-16)5-6-23(19)12-13-1-2-13/h3-4,9,13,15,19,24,28H,1-2,5-8,10-12H2,(H,26,27)/t15-,19+,21+,22+/m0/s1
InChIKeyBJGBQCZIGZLDSJ-SFPRVHAESA-N
MW385.46 g/mol
LogP1.86
Rot. Bonds4

About 2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetic acid

2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetic acid (PubChem CID 77106554) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetic acid
PubChem CID77106554
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetic acid
SMILESO=C(O)C[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O
InChIInChI=1S/C22H27NO5/c24-16-4-3-14-7-19-22(28)10-15(8-20(26)27)18(25)11-21(22,17(14)9-16)5-6-23(19)12-13-1-2-13/h3-4,9,13,15,19,24,28H,1-2,5-8,10-12H2,(H,26,27)/t15-,19+,21+,22+/m0/s1
InChIKeyBJGBQCZIGZLDSJ-SFPRVHAESA-N
XLogP1.86
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetic acid with MolForge

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Related Compounds

12-benzyl-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 123842300
(1R,9R,10S,12S)-12-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 77104974
N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]ethanesulfonamide
CID 77107953
(2S)-N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylbutanamide
CID 77107755
(1S,9R,10S)-16-(cyclopropylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,10-diol
CID 129159382
17-(cyclopropylmethyl)-10-hydroxy-12-(2-hydroxyethyl)-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 123867065
(1R,9R,10S)-17-(cyclobutylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 57088644
[(1S,9R,10S,12R)-16-(cyclopropylmethyl)-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-12-yl]-piperidin-1-ylmethanone
CID 122699238
16-(cyclopropylmethyl)-12-propan-2-yl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,10-diol
CID 123514689
(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-12-(2-phenylmethoxyethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 90264876
(1S,9R,10S)-18-(cyclopropylmethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
CID 167423400
(1R,9R,10S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carbaldehyde
CID 90231113

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetic acid?
The IUPAC name of 2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetic acid (CID 77106554) is 2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetic acid.
What is the SMILES notation for 2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetic acid?
The canonical SMILES for 2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetic acid is O=C(O)C[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O.
What is the InChIKey of 2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetic acid?
The InChIKey is BJGBQCZIGZLDSJ-SFPRVHAESA-N. The full InChI is InChI=1S/C22H27NO5/c24-16-4-3-14-7-19-22(28)10-15(8-20(26)27)18(25)11-21(22,17(14)9-16)5-6-23(19)12-13-1-2-13/h3-4,9,13,15,19,24,28H,1-2,5-8,10-12H2,(H,26,27)/t15-,19+,21+,22+/m0/s1.
What are the key properties of 2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetic acid?
2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetic acid has a molecular weight of 385.46 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetic acid is sourced from PubChem (CID 77106554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).