(1'R,2'R,6'S,9'S,12'S)-16'-methoxy-9'-methylspiro[1,3-dithiolane-2,4'-pentacyclo[10.8.0.02,6.02,9.013,18]icosa-13(18),14,16-triene]-8'-one

C24H30O2S2 — CID 10573854

IUPAC(1'R,2'R,6'S,9'S,12'S)-16'-methoxy-9'-methylspiro[1,3-dithiolane-2,4'-pentacyclo[10.8.0.02,6.02,9.013,18]icosa-13(18),14,16-triene]-8'-one
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C[C@H]3CC4(C[C@@]312)SCCS4
InChIInChI=1S/C24H30O2S2/c1-22-8-7-19-18-5-4-17(26-2)11-15(18)3-6-20(19)24(22)14-23(27-9-10-28-23)13-16(24)12-21(22)25/h4-5,11,16,19-20H,3,6-10,12-14H2,1-2H3/t16-,19+,20+,22+,24+/m0/s1
InChIKeyASTHNJJBLNZAAL-FRHCNZIGSA-N
MW414.64 g/mol
LogP5.69
Rot. Bonds1

About (1'R,2'R,6'S,9'S,12'S)-16'-methoxy-9'-methylspiro[1,3-dithiolane-2,4'-pentacyclo[10.8.0.02,6.02,9.013,18]icosa-13(18),14,16-triene]-8'-one

(1'R,2'R,6'S,9'S,12'S)-16'-methoxy-9'-methylspiro[1,3-dithiolane-2,4'-pentacyclo[10.8.0.02,6.02,9.013,18]icosa-13(18),14,16-triene]-8'-one (PubChem CID 10573854) has the molecular formula C24H30O2S2 and a molecular weight of 414.64 g/mol. Its IUPAC name is (1'R,2'R,6'S,9'S,12'S)-16'-methoxy-9'-methylspiro[1,3-dithiolane-2,4'-pentacyclo[10.8.0.02,6.02,9.013,18]icosa-13(18),14,16-triene]-8'-one.

Molecular Properties

Compound Name(1'R,2'R,6'S,9'S,12'S)-16'-methoxy-9'-methylspiro[1,3-dithiolane-2,4'-pentacyclo[10.8.0.02,6.02,9.013,18]icosa-13(18),14,16-triene]-8'-one
PubChem CID10573854
Molecular FormulaC24H30O2S2
Molecular Weight414.64 g/mol
Exact Mass414.17
IUPAC Name(1'R,2'R,6'S,9'S,12'S)-16'-methoxy-9'-methylspiro[1,3-dithiolane-2,4'-pentacyclo[10.8.0.02,6.02,9.013,18]icosa-13(18),14,16-triene]-8'-one
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C[C@H]3CC4(C[C@@]312)SCCS4
InChIInChI=1S/C24H30O2S2/c1-22-8-7-19-18-5-4-17(26-2)11-15(18)3-6-20(19)24(22)14-23(27-9-10-28-23)13-16(24)12-21(22)25/h4-5,11,16,19-20H,3,6-10,12-14H2,1-2H3/t16-,19+,20+,22+,24+/m0/s1
InChIKeyASTHNJJBLNZAAL-FRHCNZIGSA-N
XLogP5.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.64
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1'R,2'R,6'S,9'S,12'S)-16'-methoxy-9'-methylspiro[1,3-dithiolane-2,4'-pentacyclo[10.8.0.02,6.02,9.013,18]icosa-13(18),14,16-triene]-8'-one 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

(1R,2R,7R,10S,13S)-17-methoxy-10-methylpentacyclo[11.8.0.02,7.02,10.014,19]henicosa-4,14(19),15,17-tetraen-9-one
CID 10806806
(1R,2S,5S,6R,9S,12S)-5-hydroxy-16-methoxy-5,9-dimethylpentacyclo[10.8.0.02,6.02,9.013,18]icosa-13(18),14,16-trien-8-one
CID 10594293
[(1R,2S,4S,7S,10S)-7-methyl-6-oxo-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-methylsulfamate
CID 70305262
(7S)-13-chloro-14-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trien-6-one
CID 11609389
(1R,2S,4S,7S,10S)-13-chloro-14-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trien-6-one
CID 11580518
[(1R,2R,4R,6S,7S,10S)-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl]-phenylcarbamic acid
CID 67638333
(4aR,4bR,10bS,12aS)-8-methoxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[1,2-h]isothiochromen-1-one
CID 165366984
(8R,9S,13S,14R)-3-methoxy-14-methyl-7,8,9,11,12,13-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 44631144
(2R,11S,14S)-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trien-15-ol
CID 10066244
(8R,9S,13S)-3-methoxy-13-methyl-7,8,9,11,12,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 10869758
(5R,9R)-16-methoxy-5-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-2,13(18),14,16-tetraen-8-one
CID 59086439
(8S,9S,13R,14S)-16,16-difluoro-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene
CID 154204484

Frequently Asked Questions

What is the IUPAC name of (1'R,2'R,6'S,9'S,12'S)-16'-methoxy-9'-methylspiro[1,3-dithiolane-2,4'-pentacyclo[10.8.0.02,6.02,9.013,18]icosa-13(18),14,16-triene]-8'-one?
The IUPAC name of (1'R,2'R,6'S,9'S,12'S)-16'-methoxy-9'-methylspiro[1,3-dithiolane-2,4'-pentacyclo[10.8.0.02,6.02,9.013,18]icosa-13(18),14,16-triene]-8'-one (CID 10573854) is (1'R,2'R,6'S,9'S,12'S)-16'-methoxy-9'-methylspiro[1,3-dithiolane-2,4'-pentacyclo[10.8.0.02,6.02,9.013,18]icosa-13(18),14,16-triene]-8'-one.
What is the SMILES notation for (1'R,2'R,6'S,9'S,12'S)-16'-methoxy-9'-methylspiro[1,3-dithiolane-2,4'-pentacyclo[10.8.0.02,6.02,9.013,18]icosa-13(18),14,16-triene]-8'-one?
The canonical SMILES for (1'R,2'R,6'S,9'S,12'S)-16'-methoxy-9'-methylspiro[1,3-dithiolane-2,4'-pentacyclo[10.8.0.02,6.02,9.013,18]icosa-13(18),14,16-triene]-8'-one is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C[C@H]3CC4(C[C@@]312)SCCS4.
What is the InChIKey of (1'R,2'R,6'S,9'S,12'S)-16'-methoxy-9'-methylspiro[1,3-dithiolane-2,4'-pentacyclo[10.8.0.02,6.02,9.013,18]icosa-13(18),14,16-triene]-8'-one?
The InChIKey is ASTHNJJBLNZAAL-FRHCNZIGSA-N. The full InChI is InChI=1S/C24H30O2S2/c1-22-8-7-19-18-5-4-17(26-2)11-15(18)3-6-20(19)24(22)14-23(27-9-10-28-23)13-16(24)12-21(22)25/h4-5,11,16,19-20H,3,6-10,12-14H2,1-2H3/t16-,19+,20+,22+,24+/m0/s1.
What are the key properties of (1'R,2'R,6'S,9'S,12'S)-16'-methoxy-9'-methylspiro[1,3-dithiolane-2,4'-pentacyclo[10.8.0.02,6.02,9.013,18]icosa-13(18),14,16-triene]-8'-one?
(1'R,2'R,6'S,9'S,12'S)-16'-methoxy-9'-methylspiro[1,3-dithiolane-2,4'-pentacyclo[10.8.0.02,6.02,9.013,18]icosa-13(18),14,16-triene]-8'-one has a molecular weight of 414.64 g/mol, XLogP of 5.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'R,6'S,9'S,12'S)-16'-methoxy-9'-methylspiro[1,3-dithiolane-2,4'-pentacyclo[10.8.0.02,6.02,9.013,18]icosa-13(18),14,16-triene]-8'-one is sourced from PubChem (CID 10573854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).