[(3S)-20-(3-amino-2-hydroxysulfanylpropyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone

C29H35N3O3S — CID 129034824

IUPAC[(3S)-20-(3-amino-2-hydroxysulfanylpropyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
SMILESNCC(CN1CCC23c4cc(O)ccc4CC1C21CCC2C3[C@@H](CN2C(=O)c2ccccc2)C1)SO
InChIInChI=1S/C29H35N3O3S/c30-15-22(36-35)17-31-11-10-29-23-13-21(33)7-6-19(23)12-25(31)28(29)9-8-24-26(29)20(14-28)16-32(24)27(34)18-4-2-1-3-5-18/h1-7,13,20,22,24-26,33,35H,8-12,14-17,30H2/t20-,22?,24?,25?,26?,28?,29?/m1/s1
InChIKeyVCVZRJYBNXZEML-YQISYMAESA-N
MW505.68 g/mol
LogP3.73
Rot. Bonds5

About [(3S)-20-(3-amino-2-hydroxysulfanylpropyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone

[(3S)-20-(3-amino-2-hydroxysulfanylpropyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone (PubChem CID 129034824) has the molecular formula C29H35N3O3S and a molecular weight of 505.68 g/mol. Its IUPAC name is [(3S)-20-(3-amino-2-hydroxysulfanylpropyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S)-20-(3-amino-2-hydroxysulfanylpropyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
PubChem CID129034824
Molecular FormulaC29H35N3O3S
Molecular Weight505.68 g/mol
Exact Mass505.24
IUPAC Name[(3S)-20-(3-amino-2-hydroxysulfanylpropyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
SMILESNCC(CN1CCC23c4cc(O)ccc4CC1C21CCC2C3[C@@H](CN2C(=O)c2ccccc2)C1)SO
InChIInChI=1S/C29H35N3O3S/c30-15-22(36-35)17-31-11-10-29-23-13-21(33)7-6-19(23)12-25(31)28(29)9-8-24-26(29)20(14-28)16-32(24)27(34)18-4-2-1-3-5-18/h1-7,13,20,22,24-26,33,35H,8-12,14-17,30H2/t20-,22?,24?,25?,26?,28?,29?/m1/s1
InChIKeyVCVZRJYBNXZEML-YQISYMAESA-N
XLogP3.73
TPSA90.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.68
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,3S,6R,9S,10R)-20-(3-amino-2-hydroxypropyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
CID 118643267
[(1R,2S,3S,6R,9S,10R)-20-(2-aminoethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
CID 129013675
[(1R,3S,9S,10R)-15-hydroxy-20-[(2S)-2-hydroxyhexyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
CID 90384499
1-[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-2-hydroxyethanone
CID 89435315
2,2,2-trichloroethyl (1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carboxylate
CID 151267404
[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-(1-oxidopyridin-1-ium-2-yl)methanone;hydrochloride
CID 169430252
5-[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carbonyl]-1H-pyrazin-2-one
CID 122550923
2-[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carbonyl]-1-methylpyridin-4-one
CID 122550931
[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-(2-hydroxy-1,2-dihydropyridin-5-yl)methanone
CID 166814272
[(3S)-15-[tert-butyl(dimethyl)silyl]oxy-20-(4-phenylbutyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
CID 146833521
(3S)-20-(cyclopropylmethyl)-5-methyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
CID 167076304
[(1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-[(2R)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 138683511

Frequently Asked Questions

What is the IUPAC name of [(3S)-20-(3-amino-2-hydroxysulfanylpropyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone?
The IUPAC name of [(3S)-20-(3-amino-2-hydroxysulfanylpropyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone (CID 129034824) is [(3S)-20-(3-amino-2-hydroxysulfanylpropyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone.
What is the SMILES notation for [(3S)-20-(3-amino-2-hydroxysulfanylpropyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone?
The canonical SMILES for [(3S)-20-(3-amino-2-hydroxysulfanylpropyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone is NCC(CN1CCC23c4cc(O)ccc4CC1C21CCC2C3[C@@H](CN2C(=O)c2ccccc2)C1)SO.
What is the InChIKey of [(3S)-20-(3-amino-2-hydroxysulfanylpropyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone?
The InChIKey is VCVZRJYBNXZEML-YQISYMAESA-N. The full InChI is InChI=1S/C29H35N3O3S/c30-15-22(36-35)17-31-11-10-29-23-13-21(33)7-6-19(23)12-25(31)28(29)9-8-24-26(29)20(14-28)16-32(24)27(34)18-4-2-1-3-5-18/h1-7,13,20,22,24-26,33,35H,8-12,14-17,30H2/t20-,22?,24?,25?,26?,28?,29?/m1/s1.
What are the key properties of [(3S)-20-(3-amino-2-hydroxysulfanylpropyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone?
[(3S)-20-(3-amino-2-hydroxysulfanylpropyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone has a molecular weight of 505.68 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-20-(3-amino-2-hydroxysulfanylpropyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone is sourced from PubChem (CID 129034824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).