(1S,9S,10R)-17-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;methanesulfonic acid

C21H29NO5S — CID 3056063

IUPAC(1S,9S,10R)-17-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;methanesulfonic acid
SMILESCS(=O)(=O)O.O=C1CC[C@H]2[C@@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)C1
InChIInChI=1S/C20H25NO2.CH4O3S/c22-15-4-3-14-9-19-17-6-5-16(23)11-20(17,18(14)10-15)7-8-21(19)12-13-1-2-13;1-5(2,3)4/h3-4,10,13,17,19,22H,1-2,5-9,11-12H2;1H3,(H,2,3,4)/t17-,19-,20-;/m0./s1
InChIKeyHZYFWQIODHIMEE-QEXYDYNRSA-N
MW407.53 g/mol
LogP2.54
Rot. Bonds2

About (1S,9S,10R)-17-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;methanesulfonic acid

(1S,9S,10R)-17-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;methanesulfonic acid (PubChem CID 3056063) has the molecular formula C21H29NO5S and a molecular weight of 407.53 g/mol. Its IUPAC name is (1S,9S,10R)-17-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;methanesulfonic acid.

Molecular Properties

Compound Name(1S,9S,10R)-17-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;methanesulfonic acid
PubChem CID3056063
Molecular FormulaC21H29NO5S
Molecular Weight407.53 g/mol
Exact Mass407.18
IUPAC Name(1S,9S,10R)-17-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;methanesulfonic acid
SMILESCS(=O)(=O)O.O=C1CC[C@H]2[C@@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)C1
InChIInChI=1S/C20H25NO2.CH4O3S/c22-15-4-3-14-9-19-17-6-5-16(23)11-20(17,18(14)10-15)7-8-21(19)12-13-1-2-13;1-5(2,3)4/h3-4,10,13,17,19,22H,1-2,5-9,11-12H2;1H3,(H,2,3,4)/t17-,19-,20-;/m0./s1
InChIKeyHZYFWQIODHIMEE-QEXYDYNRSA-N
XLogP2.54
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(1R,9R,10R)-17-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 23307210
(1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 14698124
(9R,10R)-4-hydroxy-17-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 134490341
(1S,9R,10S)-17-(cyclopropylmethyl)-4-hydroxy-12-(2-oxopropyl)-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 90222887
(1S,9R,10R,11S)-17-(cyclobutylmethyl)-11-ethyl-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 22812784
(1R,9R,10R)-16-(cyclobutylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol
CID 15177909
(1R,9R,10S)-20-(cyclopropylmethyl)-5-methyl-6-thia-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),4,12(17),13,15-pentaen-15-ol
CID 42608605
21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid
CID 139271649
(1R,10S,11S)-6-(benzenesulfonyl)-21-(cyclopropylmethyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 134286188
2-[(9R,10S)-17-(cyclopropylmethyl)-4-hydroxy-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetamide
CID 126581598
(1S,9R,10R)-17-(cyclobutylmethyl)-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 54093398
(1R,9S,10R)-17-[2-(1-methylpiperidin-4-yl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;sulfuric acid
CID 3047705

Frequently Asked Questions

What is the IUPAC name of (1S,9S,10R)-17-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;methanesulfonic acid?
The IUPAC name of (1S,9S,10R)-17-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;methanesulfonic acid (CID 3056063) is (1S,9S,10R)-17-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;methanesulfonic acid.
What is the SMILES notation for (1S,9S,10R)-17-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;methanesulfonic acid?
The canonical SMILES for (1S,9S,10R)-17-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;methanesulfonic acid is CS(=O)(=O)O.O=C1CC[C@H]2[C@@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)C1.
What is the InChIKey of (1S,9S,10R)-17-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;methanesulfonic acid?
The InChIKey is HZYFWQIODHIMEE-QEXYDYNRSA-N. The full InChI is InChI=1S/C20H25NO2.CH4O3S/c22-15-4-3-14-9-19-17-6-5-16(23)11-20(17,18(14)10-15)7-8-21(19)12-13-1-2-13;1-5(2,3)4/h3-4,10,13,17,19,22H,1-2,5-9,11-12H2;1H3,(H,2,3,4)/t17-,19-,20-;/m0./s1.
What are the key properties of (1S,9S,10R)-17-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;methanesulfonic acid?
(1S,9S,10R)-17-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;methanesulfonic acid has a molecular weight of 407.53 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10R)-17-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;methanesulfonic acid is sourced from PubChem (CID 3056063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).