(12Z)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z,16R)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z,16S)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one

C54H57N15O6S3 — CID 161370353

IUPAC(12Z)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z,16R)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z,16S)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one
SMILESCSc1ncc2c(=O)n3n(c2n1)-c1cccc(n1)C(C)(O)CC/C=C\C3.CSc1ncc2c(=O)n3n(c2n1)-c1cccc(n1)[C@@](C)(O)CC/C=C\C3.CSc1ncc2c(=O)n3n(c2n1)-c1cccc(n1)[C@](C)(O)CC/C=C\C3
InChIInChI=1S/3C18H19N5O2S/c3*1-18(25)9-4-3-5-10-22-16(24)12-11-19-17(26-2)21-15(12)23(22)14-8-6-7-13(18)20-14/h3*3,5-8,11,25H,4,9-10H2,1-2H3/b3*5-3-/t2*18-;/m10./s1
InChIKeyVQJNYHUPKPSZGI-KLVDDLMYSA-N
MW1108.35 g/mol
LogP6.77
Rot. Bonds3

About (12Z)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z,16R)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z,16S)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one

(12Z)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z,16R)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z,16S)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one (PubChem CID 161370353) has the molecular formula C54H57N15O6S3 and a molecular weight of 1108.35 g/mol. Its IUPAC name is (12Z)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z,16R)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z,16S)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one.

Molecular Properties

Compound Name(12Z)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z,16R)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z,16S)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one
PubChem CID161370353
Molecular FormulaC54H57N15O6S3
Molecular Weight1108.35 g/mol
Exact Mass1107.38
IUPAC Name(12Z)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z,16R)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z,16S)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one
SMILESCSc1ncc2c(=O)n3n(c2n1)-c1cccc(n1)C(C)(O)CC/C=C\C3.CSc1ncc2c(=O)n3n(c2n1)-c1cccc(n1)[C@@](C)(O)CC/C=C\C3.CSc1ncc2c(=O)n3n(c2n1)-c1cccc(n1)[C@](C)(O)CC/C=C\C3
InChIInChI=1S/3C18H19N5O2S/c3*1-18(25)9-4-3-5-10-22-16(24)12-11-19-17(26-2)21-15(12)23(22)14-8-6-7-13(18)20-14/h3*3,5-8,11,25H,4,9-10H2,1-2H3/b3*5-3-/t2*18-;/m10./s1
InChIKeyVQJNYHUPKPSZGI-KLVDDLMYSA-N
XLogP6.77
TPSA257.49 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds3
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001108.35
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (12Z)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z,16R)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z,16S)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one with MolForge

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Related Compounds

(12Z)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one
CID 155132062
(12Z,16S)-16-hydroxy-16-methyl-5-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one
CID 155132076
(12Z)-5-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-16-hydroxy-16-methyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one
CID 155132115
(12Z,16S)-16-hydroxy-16-methyl-5-[3-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;3-(4-methylpiperazin-1-yl)aniline
CID 158584306
1-[6-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one
CID 155193472
1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-one
CID 151178724
1-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 139482317
2-ethyl-6-methylsulfanyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 138523015
5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-18,18-dimethyl-17-oxa-2,4,6,10,23-pentazatetracyclo[17.3.1.02,10.03,8]tricosa-1(22),3,5,7,12,19(23),20-heptaen-9-one
CID 159940044
1-(6-amino-2-pyridinyl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 134184448
1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one
CID 167201828
2-methyl-2-[6-(6-methylsulfanyl-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]propanenitrile
CID 138522925

Frequently Asked Questions

What is the IUPAC name of (12Z)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z,16R)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z,16S)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one?
The IUPAC name of (12Z)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z,16R)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z,16S)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one (CID 161370353) is (12Z)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z,16R)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z,16S)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one.
What is the SMILES notation for (12Z)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z,16R)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z,16S)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one?
The canonical SMILES for (12Z)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z,16R)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z,16S)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one is CSc1ncc2c(=O)n3n(c2n1)-c1cccc(n1)C(C)(O)CC/C=C\C3.CSc1ncc2c(=O)n3n(c2n1)-c1cccc(n1)[C@@](C)(O)CC/C=C\C3.CSc1ncc2c(=O)n3n(c2n1)-c1cccc(n1)[C@](C)(O)CC/C=C\C3.
What is the InChIKey of (12Z)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z,16R)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z,16S)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one?
The InChIKey is VQJNYHUPKPSZGI-KLVDDLMYSA-N. The full InChI is InChI=1S/3C18H19N5O2S/c3*1-18(25)9-4-3-5-10-22-16(24)12-11-19-17(26-2)21-15(12)23(22)14-8-6-7-13(18)20-14/h3*3,5-8,11,25H,4,9-10H2,1-2H3/b3*5-3-/t2*18-;/m10./s1.
What are the key properties of (12Z)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z,16R)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z,16S)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one?
(12Z)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z,16R)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z,16S)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one has a molecular weight of 1108.35 g/mol, XLogP of 6.77, 3 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z,16R)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z,16S)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one is sourced from PubChem (CID 161370353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).