O-[(1'R,9'R,11'R,12'S,14'R)-15'-(cyclopropylmethyl)-4'-methoxyspiro[1,3-dioxolane-2,19'-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-triene]-12'-yl] methylsulfanylmethanethioate

C27H35NO4S2 — CID 71530293

IUPACO-[(1'R,9'R,11'R,12'S,14'R)-15'-(cyclopropylmethyl)-4'-methoxyspiro[1,3-dioxolane-2,19'-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-triene]-12'-yl] methylsulfanylmethanethioate
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@@H]4C[C@H](OC(=S)SC)[C@@H](C[C@]41C2)C1(C3)OCCO1
InChIInChI=1S/C27H35NO4S2/c1-29-19-6-5-18-13-26-14-21-22(32-24(33)34-2)12-23(26)28(15-17-3-4-17)8-7-25(26,20(18)11-19)16-27(21)30-9-10-31-27/h5-6,11,17,21-23H,3-4,7-10,12-16H2,1-2H3/t21-,22+,23-,25-,26-/m1/s1
InChIKeyAVNOCHCVSHZDKF-KBDPUJGOSA-N
MW501.71 g/mol
LogP4.55
Rot. Bonds4

About O-[(1'R,9'R,11'R,12'S,14'R)-15'-(cyclopropylmethyl)-4'-methoxyspiro[1,3-dioxolane-2,19'-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-triene]-12'-yl] methylsulfanylmethanethioate

O-[(1'R,9'R,11'R,12'S,14'R)-15'-(cyclopropylmethyl)-4'-methoxyspiro[1,3-dioxolane-2,19'-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-triene]-12'-yl] methylsulfanylmethanethioate (PubChem CID 71530293) has the molecular formula C27H35NO4S2 and a molecular weight of 501.71 g/mol. Its IUPAC name is O-[(1'R,9'R,11'R,12'S,14'R)-15'-(cyclopropylmethyl)-4'-methoxyspiro[1,3-dioxolane-2,19'-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-triene]-12'-yl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[(1'R,9'R,11'R,12'S,14'R)-15'-(cyclopropylmethyl)-4'-methoxyspiro[1,3-dioxolane-2,19'-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-triene]-12'-yl] methylsulfanylmethanethioate
PubChem CID71530293
Molecular FormulaC27H35NO4S2
Molecular Weight501.71 g/mol
Exact Mass501.20
IUPAC NameO-[(1'R,9'R,11'R,12'S,14'R)-15'-(cyclopropylmethyl)-4'-methoxyspiro[1,3-dioxolane-2,19'-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-triene]-12'-yl] methylsulfanylmethanethioate
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@@H]4C[C@H](OC(=S)SC)[C@@H](C[C@]41C2)C1(C3)OCCO1
InChIInChI=1S/C27H35NO4S2/c1-29-19-6-5-18-13-26-14-21-22(32-24(33)34-2)12-23(26)28(15-17-3-4-17)8-7-25(26,20(18)11-19)16-27(21)30-9-10-31-27/h5-6,11,17,21-23H,3-4,7-10,12-16H2,1-2H3/t21-,22+,23-,25-,26-/m1/s1
InChIKeyAVNOCHCVSHZDKF-KBDPUJGOSA-N
XLogP4.55
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.71
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze O-[(1'R,9'R,11'R,12'S,14'R)-15'-(cyclopropylmethyl)-4'-methoxyspiro[1,3-dioxolane-2,19'-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-triene]-12'-yl] methylsulfanylmethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(1'R,9'R,10'S)-11'-(cyclopropylmethyl)-4'-methoxyspiro[1,3-dioxolane-2,15'-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-triene]-10'-yl]acetate
CID 71530140
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol
CID 118203341
(1S,9R,10S,12R)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,12-diol
CID 118203317
12-amino-16-(cyclopropylmethyl)-4-methoxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-10-ol
CID 123299823
N-[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-3,3,3-trifluoropropanamide
CID 118202940
(1R,9R,10S)-11-(cyclopropylmethyl)-10-(2-hydroxyethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one
CID 71530142
(3R)-20-(cyclopropylmethyl)-15-methoxy-5,20-diazapentacyclo[8.7.3.13,9.01,9.012,17]henicosa-12(17),13,15-triene
CID 144696246
(9R,10S,12R)-16-(cyclopropylmethyl)-10-hydroxy-4-methoxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carbonyl chloride
CID 129159258
(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
[17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl] acetate
CID 123593405
(1R,9R,10S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 172680648
(9S,10R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 129061337

Frequently Asked Questions

What is the IUPAC name of O-[(1'R,9'R,11'R,12'S,14'R)-15'-(cyclopropylmethyl)-4'-methoxyspiro[1,3-dioxolane-2,19'-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-triene]-12'-yl] methylsulfanylmethanethioate?
The IUPAC name of O-[(1'R,9'R,11'R,12'S,14'R)-15'-(cyclopropylmethyl)-4'-methoxyspiro[1,3-dioxolane-2,19'-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-triene]-12'-yl] methylsulfanylmethanethioate (CID 71530293) is O-[(1'R,9'R,11'R,12'S,14'R)-15'-(cyclopropylmethyl)-4'-methoxyspiro[1,3-dioxolane-2,19'-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-triene]-12'-yl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[(1'R,9'R,11'R,12'S,14'R)-15'-(cyclopropylmethyl)-4'-methoxyspiro[1,3-dioxolane-2,19'-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-triene]-12'-yl] methylsulfanylmethanethioate?
The canonical SMILES for O-[(1'R,9'R,11'R,12'S,14'R)-15'-(cyclopropylmethyl)-4'-methoxyspiro[1,3-dioxolane-2,19'-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-triene]-12'-yl] methylsulfanylmethanethioate is COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@@H]4C[C@H](OC(=S)SC)[C@@H](C[C@]41C2)C1(C3)OCCO1.
What is the InChIKey of O-[(1'R,9'R,11'R,12'S,14'R)-15'-(cyclopropylmethyl)-4'-methoxyspiro[1,3-dioxolane-2,19'-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-triene]-12'-yl] methylsulfanylmethanethioate?
The InChIKey is AVNOCHCVSHZDKF-KBDPUJGOSA-N. The full InChI is InChI=1S/C27H35NO4S2/c1-29-19-6-5-18-13-26-14-21-22(32-24(33)34-2)12-23(26)28(15-17-3-4-17)8-7-25(26,20(18)11-19)16-27(21)30-9-10-31-27/h5-6,11,17,21-23H,3-4,7-10,12-16H2,1-2H3/t21-,22+,23-,25-,26-/m1/s1.
What are the key properties of O-[(1'R,9'R,11'R,12'S,14'R)-15'-(cyclopropylmethyl)-4'-methoxyspiro[1,3-dioxolane-2,19'-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-triene]-12'-yl] methylsulfanylmethanethioate?
O-[(1'R,9'R,11'R,12'S,14'R)-15'-(cyclopropylmethyl)-4'-methoxyspiro[1,3-dioxolane-2,19'-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-triene]-12'-yl] methylsulfanylmethanethioate has a molecular weight of 501.71 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(1'R,9'R,11'R,12'S,14'R)-15'-(cyclopropylmethyl)-4'-methoxyspiro[1,3-dioxolane-2,19'-15-azapentacyclo[9.6.2.01,9.02,7.09,14]nonadeca-2(7),3,5-triene]-12'-yl] methylsulfanylmethanethioate is sourced from PubChem (CID 71530293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).